# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b2e7c40-4972-4ed8-8de9-21644641676c/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Th2P2O9 / Cmce (64) / materials id 556017](https://mdr.nims.go.jp/datasets/3d0c2b7c-9263-43f4-bbb7-146c8d7a4a5f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.596847500000000, -4.626448430000000, 0.000000000000000 ] # a - [ 3.596847500000000, 4.626448430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.858585300000000 ] # c points: - symbol: Th # 1 coordinates: [ 0.707888370000000, 0.292111630000000, 0.928406700000000 ] mass: 232.038060 - symbol: Th # 2 coordinates: [ 0.292111630000000, 0.707888370000000, 0.071593300000000 ] mass: 232.038060 - symbol: Th # 3 coordinates: [ 0.792111630000000, 0.207888370000000, 0.428406700000000 ] mass: 232.038060 - symbol: Th # 4 coordinates: [ 0.207888370000000, 0.792111630000000, 0.571593300000000 ] mass: 232.038060 - symbol: P # 5 coordinates: [ 0.610183110000000, 0.389816890000000, 0.640798450000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.889816890000000, 0.110183110000000, 0.140798450000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.389816890000000, 0.610183110000000, 0.359201550000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.110183110000000, 0.889816890000000, 0.859201550000000 ] mass: 30.973762 - symbol: O # 9 coordinates: [ 0.946887360000000, 0.053112640000000, 0.876435590000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.350936020000000, 0.985338600000000, 0.916370230000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.853663790000000, 0.146336210000000, 0.256455250000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.850936020000000, 0.485338600000000, 0.583629770000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.014661400000000, 0.649063980000000, 0.916370230000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.553112640000000, 0.446887360000000, 0.376435590000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.485338600000000, 0.850936020000000, 0.416370230000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.353663790000000, 0.646336210000000, 0.243544750000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.053112640000000, 0.946887360000000, 0.123564410000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.985338600000000, 0.350936020000000, 0.083629770000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.646336210000000, 0.353663790000000, 0.756455250000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.149063980000000, 0.514661400000000, 0.416370230000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.446887360000000, 0.553112640000000, 0.623564410000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.146336210000000, 0.853663790000000, 0.743544750000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.514661400000000, 0.149063980000000, 0.583629770000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.649063980000000, 0.014661400000000, 0.083629770000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.139010619716293, -0.108074262053322, 0.000000000000000 ] # a* - [ 0.139010619716293, 0.108074262053322, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077769052867737 ] # c*unit_cell: lattice: - [ 7.193695000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.252896860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.858585300000000 ] # c points: - symbol: Th # 1 coordinates: [ 0.500000000000000, 0.792111630000000, 0.928406700000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 2 coordinates: [ 0.500000000000000, 0.207888370000000, 0.071593300000000 ] mass: 232.038060 reduced_to: 2 - symbol: Th # 3 coordinates: [ 0.500000000000000, 0.707888370000000, 0.428406700000000 ] mass: 232.038060 reduced_to: 3 - symbol: Th # 4 coordinates: [ 0.500000000000000, 0.292111630000000, 0.571593300000000 ] mass: 232.038060 reduced_to: 4 - symbol: Th # 5 coordinates: [ 0.000000000000000, 0.292111630000000, 0.928406700000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 6 coordinates: [ 0.000000000000000, 0.707888370000000, 0.071593300000000 ] mass: 232.038060 reduced_to: 2 - symbol: Th # 7 coordinates: [ 0.000000000000000, 0.207888370000000, 0.428406700000000 ] mass: 232.038060 reduced_to: 3 - symbol: Th # 8 coordinates: [ 0.000000000000000, 0.792111630000000, 0.571593300000000 ] mass: 232.038060 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.500000000000000, 0.889816890000000, 0.640798450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.500000000000000, 0.610183110000000, 0.140798450000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.500000000000000, 0.110183110000000, 0.359201550000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.500000000000000, 0.389816890000000, 0.859201550000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.000000000000000, 0.389816890000000, 0.640798450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.000000000000000, 0.110183110000000, 0.140798450000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 15 coordinates: [ 0.000000000000000, 0.610183110000000, 0.359201550000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 16 coordinates: [ 0.000000000000000, 0.889816890000000, 0.859201550000000 ] mass: 30.973762 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.553112640000000, 0.876435590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.668137310000000, 0.317201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.646336210000000, 0.256455250000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.668137310000000, 0.817201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.331862690000000, 0.317201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.946887360000000, 0.376435590000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.668137310000000, 0.182798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.146336210000000, 0.243544750000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.446887360000000, 0.123564410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.668137310000000, 0.682798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.853663790000000, 0.756455250000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.331862690000000, 0.182798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.053112640000000, 0.623564410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.353663790000000, 0.743544750000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.331862690000000, 0.817201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.331862690000000, 0.682798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.053112640000000, 0.876435590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 36 coordinates: [ 0.168137310000000, 0.817201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.146336210000000, 0.256455250000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 38 coordinates: [ 0.168137310000000, 0.317201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 39 coordinates: [ 0.831862690000000, 0.817201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.446887360000000, 0.376435590000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 41 coordinates: [ 0.168137310000000, 0.682798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.646336210000000, 0.243544750000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.946887360000000, 0.123564410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 44 coordinates: [ 0.168137310000000, 0.182798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.353663790000000, 0.756455250000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 46 coordinates: [ 0.831862690000000, 0.682798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.553112640000000, 0.623564410000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.853663790000000, 0.743544750000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 50 coordinates: [ 0.831862690000000, 0.317201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 51 coordinates: [ 0.831862690000000, 0.182798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34supercell: lattice: - [ 14.387390000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.252896860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.858585300000000 ] # c points: - symbol: Th # 1 coordinates: [ 0.250000000000000, 0.792111630000000, 0.928406700000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 2 coordinates: [ 0.750000000000000, 0.792111630000000, 0.928406700000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 3 coordinates: [ 0.250000000000000, 0.207888370000000, 0.071593300000000 ] mass: 232.038060 reduced_to: 3 - symbol: Th # 4 coordinates: [ 0.750000000000000, 0.207888370000000, 0.071593300000000 ] mass: 232.038060 reduced_to: 3 - symbol: Th # 5 coordinates: [ 0.250000000000000, 0.707888370000000, 0.428406700000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 6 coordinates: [ 0.750000000000000, 0.707888370000000, 0.428406700000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 7 coordinates: [ 0.250000000000000, 0.292111630000000, 0.571593300000000 ] mass: 232.038060 reduced_to: 7 - symbol: Th # 8 coordinates: [ 0.750000000000000, 0.292111630000000, 0.571593300000000 ] mass: 232.038060 reduced_to: 7 - symbol: Th # 9 coordinates: [ 0.000000000000000, 0.292111630000000, 0.928406700000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 10 coordinates: [ 0.500000000000000, 0.292111630000000, 0.928406700000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 11 coordinates: [ 0.000000000000000, 0.707888370000000, 0.071593300000000 ] mass: 232.038060 reduced_to: 3 - symbol: Th # 12 coordinates: [ 0.500000000000000, 0.707888370000000, 0.071593300000000 ] mass: 232.038060 reduced_to: 3 - symbol: Th # 13 coordinates: [ 0.000000000000000, 0.207888370000000, 0.428406700000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 14 coordinates: [ 0.500000000000000, 0.207888370000000, 0.428406700000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 15 coordinates: [ 0.000000000000000, 0.792111630000000, 0.571593300000000 ] mass: 232.038060 reduced_to: 7 - symbol: Th # 16 coordinates: [ 0.500000000000000, 0.792111630000000, 0.571593300000000 ] mass: 232.038060 reduced_to: 7 - symbol: P # 17 coordinates: [ 0.250000000000000, 0.889816890000000, 0.640798450000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.750000000000000, 0.889816890000000, 0.640798450000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.250000000000000, 0.610183110000000, 0.140798450000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.750000000000000, 0.610183110000000, 0.140798450000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.250000000000000, 0.110183110000000, 0.359201550000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.750000000000000, 0.110183110000000, 0.359201550000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.250000000000000, 0.389816890000000, 0.859201550000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.750000000000000, 0.389816890000000, 0.859201550000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.000000000000000, 0.389816890000000, 0.640798450000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.389816890000000, 0.640798450000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 27 coordinates: [ 0.000000000000000, 0.110183110000000, 0.140798450000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 28 coordinates: [ 0.500000000000000, 0.110183110000000, 0.140798450000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 29 coordinates: [ 0.000000000000000, 0.610183110000000, 0.359201550000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 30 coordinates: [ 0.500000000000000, 0.610183110000000, 0.359201550000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 31 coordinates: [ 0.000000000000000, 0.889816890000000, 0.859201550000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 32 coordinates: [ 0.500000000000000, 0.889816890000000, 0.859201550000000 ] mass: 30.973762 reduced_to: 23 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.553112640000000, 0.876435590000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.553112640000000, 0.876435590000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.334068655000000, 0.317201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.834068655000000, 0.317201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.646336210000000, 0.256455250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.646336210000000, 0.256455250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.334068655000000, 0.817201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.834068655000000, 0.817201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.165931345000000, 0.317201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.665931345000000, 0.317201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.946887360000000, 0.376435590000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.946887360000000, 0.376435590000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.334068655000000, 0.182798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.834068655000000, 0.182798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.146336210000000, 0.243544750000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.146336210000000, 0.243544750000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.446887360000000, 0.123564410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.446887360000000, 0.123564410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.334068655000000, 0.682798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.834068655000000, 0.682798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.853663790000000, 0.756455250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.853663790000000, 0.756455250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.165931345000000, 0.182798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.665931345000000, 0.182798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.053112640000000, 0.623564410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.053112640000000, 0.623564410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.353663790000000, 0.743544750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.353663790000000, 0.743544750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.165931345000000, 0.817201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.665931345000000, 0.817201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.165931345000000, 0.682798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.665931345000000, 0.682798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.053112640000000, 0.876435590000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.053112640000000, 0.876435590000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 71 coordinates: [ 0.084068655000000, 0.817201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 72 coordinates: [ 0.584068655000000, 0.817201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.146336210000000, 0.256455250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.146336210000000, 0.256455250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 75 coordinates: [ 0.084068655000000, 0.317201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 76 coordinates: [ 0.584068655000000, 0.317201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 77 coordinates: [ 0.415931345000000, 0.817201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.915931345000000, 0.817201290000000, 0.916370230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.446887360000000, 0.376435590000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.446887360000000, 0.376435590000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 81 coordinates: [ 0.084068655000000, 0.682798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 82 coordinates: [ 0.584068655000000, 0.682798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.646336210000000, 0.243544750000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.646336210000000, 0.243544750000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.946887360000000, 0.123564410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.946887360000000, 0.123564410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 87 coordinates: [ 0.084068655000000, 0.182798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 88 coordinates: [ 0.584068655000000, 0.182798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.353663790000000, 0.756455250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.353663790000000, 0.756455250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 91 coordinates: [ 0.415931345000000, 0.682798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.915931345000000, 0.682798710000000, 0.416370230000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.553112640000000, 0.623564410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.553112640000000, 0.623564410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.853663790000000, 0.743544750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.853663790000000, 0.743544750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 99 coordinates: [ 0.415931345000000, 0.317201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 100 coordinates: [ 0.915931345000000, 0.317201290000000, 0.583629770000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 101 coordinates: [ 0.415931345000000, 0.182798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 102 coordinates: [ 0.915931345000000, 0.182798710000000, 0.083629770000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 67displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1623055900000000, -0.0031009300000000, 0.0016889500000000 ] - [ 0.0199963600000000, -0.0030579200000000, 0.0018906500000000 ] - [ -0.0107876000000000, 0.0029063200000000, -0.0019823900000000 ] - [ 0.0087303800000000, 0.0030623500000000, -0.0018783500000000 ] - [ -0.0056284900000000, 0.0030621300000000, 0.0018961400000000 ] - [ 0.0053236300000000, 0.0030540800000000, 0.0018904400000000 ] - [ -0.0051562600000000, -0.0030679500000000, -0.0018563100000000 ] - [ 0.0049223400000000, -0.0030531400000000, -0.0018969000000000 ] - [ 0.0012603600000000, -0.0057028100000000, 0.0018761800000000 ] - [ 0.0011542500000000, -0.0003820800000000, 0.0019108400000000 ] - [ 0.0225044400000000, 0.0137441600000000, -0.0248818900000000 ] - [ 0.0226333800000000, -0.0077553100000000, 0.0213701800000000 ] - [ 0.0000522500000000, 0.0023912200000000, 0.0010589300000000 ] - [ 0.0000098900000000, 0.0037240000000000, 0.0027210500000000 ] - [ 0.0006815600000000, -0.0020670600000000, 0.0084848600000000 ] - [ 0.0006113900000000, -0.0040560800000000, -0.0123521100000000 ] - [ -0.0070859400000000, -0.0047041000000000, -0.0040956700000000 ] - [ 0.0055842100000000, -0.0046776400000000, -0.0042860600000000 ] - [ -0.0439811000000000, 0.0046875900000000, -0.0043272800000000 ] - [ 0.0088159700000000, 0.0046715100000000, -0.0042533500000000 ] - [ -0.0032209600000000, 0.0046789400000000, 0.0042427800000000 ] - [ 0.0031355800000000, 0.0046842300000000, 0.0042748200000000 ] - [ -0.0094225400000000, -0.0044960600000000, 0.0042944700000000 ] - [ 0.0068728000000000, -0.0046891900000000, 0.0042624200000000 ] - [ 0.0002230600000000, -0.0025162000000000, 0.0000300200000000 ] - [ 0.0001866400000000, -0.0068605200000000, -0.0085854000000000 ] - [ 0.0009814500000000, -0.0029138500000000, -0.0074039000000000 ] - [ 0.0009112800000000, 0.0123478100000000, -0.0011271300000000 ] - [ 0.0001728300000000, 0.0052273200000000, -0.0006157300000000 ] - [ 0.0001414700000000, 0.0041290100000000, 0.0091756500000000 ] - [ 0.0460445300000000, -0.0242983100000000, 0.0254628600000000 ] - [ 0.0466181200000000, 0.0151769500000000, -0.0171403800000000 ] - [ 0.0078255800000000, -0.0012900300000000, 0.0005899000000000 ] - [ -0.0022694300000000, -0.0013291800000000, 0.0005634200000000 ] - [ 0.0023398000000000, 0.0043325700000000, -0.0044700300000000 ] - [ -0.0096712800000000, 0.0062840500000000, -0.0057001400000000 ] - [ 0.0072155800000000, 0.0001657100000000, -0.0004400400000000 ] - [ -0.0018373800000000, 0.0001582200000000, -0.0004692100000000 ] - [ 0.0003379000000000, 0.0047783600000000, 0.0050681100000000 ] - [ -0.0079825100000000, 0.0059531300000000, 0.0049751500000000 ] - [ 0.0103838100000000, 0.0066599000000000, -0.0058740100000000 ] - [ -0.0015248700000000, 0.0047695200000000, -0.0046549700000000 ] - [ 0.0010773700000000, 0.0013351700000000, 0.0005655900000000 ] - [ -0.0009606600000000, 0.0013366200000000, 0.0005609700000000 ] - [ -0.0016928900000000, -0.0052411200000000, -0.0050087700000000 ] - [ -0.0064208900000000, -0.0058043100000000, -0.0053358200000000 ] - [ 0.0013062400000000, 0.0001553600000000, 0.0004957900000000 ] - [ -0.0011663200000000, 0.0001593400000000, 0.0004543600000000 ] - [ 0.0074574800000000, 0.0013572600000000, -0.0005531500000000 ] - [ -0.0020679300000000, 0.0013430100000000, -0.0005635600000000 ] - [ 0.0219693100000000, -0.0036379200000000, 0.0050980800000000 ] - [ -0.0128490000000000, -0.0068009000000000, 0.0061264300000000 ] - [ 0.0091848400000000, -0.0001769300000000, -0.0003998900000000 ] - [ -0.0025933000000000, -0.0001610000000000, -0.0004486300000000 ] - [ 0.0064242500000000, -0.0058049900000000, -0.0053405600000000 ] - [ 0.0017304200000000, -0.0052484900000000, -0.0050208200000000 ] - [ 0.0015156000000000, -0.0013047900000000, -0.0005943700000000 ] - [ -0.0013726200000000, -0.0013429400000000, -0.0005569600000000 ] - [ 0.0098244400000000, -0.0001455600000000, -0.0000549200000000 ] - [ -0.0028816300000000, -0.0000136600000000, -0.0000080400000000 ] - [ 0.0018598500000000, -0.0001900500000000, 0.0004179900000000 ] - [ -0.0015717400000000, -0.0001563600000000, 0.0004664100000000 ] - [ 0.0084067400000000, 0.0062490100000000, 0.0052105500000000 ] - [ 0.0001653400000000, 0.0051004600000000, 0.0053937900000000 ] - [ 0.0298270800000000, -0.0075407000000000, 0.0055555800000000 ] - [ -0.0047224400000000, -0.0042409800000000, 0.0042174200000000 ] - [ -0.0000236200000000, 0.0020487900000000, -0.0014019300000000 ] - [ -0.0000120900000000, -0.0020634900000000, 0.0014128500000000 ] - [ -0.0069682600000000, 0.0130262900000000, -0.0003348200000000 ] - [ -0.0070217400000000, -0.0158407300000000, 0.0014576700000000 ] - [ 0.0195323900000000, 0.0046966500000000, -0.0027385500000000 ] - [ -0.0233689800000000, 0.0067501700000000, -0.0065880200000000 ] - [ -0.0000643800000000, 0.0018131400000000, 0.0023708000000000 ] - [ -0.0000499100000000, -0.0015083300000000, -0.0032988600000000 ] - [ -0.0021041100000000, 0.0048693700000000, 0.0041232000000000 ] - [ -0.0061306900000000, 0.0062165300000000, 0.0062221900000000 ] - [ 0.0302260600000000, 0.0066328400000000, -0.0078185800000000 ] - [ -0.0151785600000000, 0.0042967700000000, -0.0037744500000000 ] - [ -0.0000289200000000, 0.0004457400000000, 0.0015614000000000 ] - [ -0.0000206200000000, 0.0022365700000000, -0.0004434600000000 ] - [ -0.0019009400000000, -0.0054773000000000, -0.0046425600000000 ] - [ -0.0062928500000000, -0.0056353800000000, -0.0057574500000000 ] - [ -0.0003991800000000, -0.0013704600000000, 0.0070811600000000 ] - [ -0.0003869700000000, 0.0016992400000000, -0.0062038700000000 ] - [ -0.0018009000000000, 0.0074329000000000, 0.0030341300000000 ] - [ -0.0017973500000000, -0.0048128600000000, -0.0041904000000000 ] - [ -0.0010680600000000, -0.0040105700000000, 0.0061270100000000 ] - [ -0.0075437400000000, -0.0068503000000000, 0.0044860900000000 ] - [ -0.0002166600000000, 0.0001509800000000, -0.0037547400000000 ] - [ -0.0002022900000000, -0.0004703100000000, 0.0028489100000000 ] - [ 0.0062756700000000, -0.0055768300000000, -0.0057175200000000 ] - [ 0.0018352200000000, -0.0054112100000000, -0.0045980000000000 ] - [ -0.0002585400000000, -0.0028063500000000, -0.0017853800000000 ] - [ -0.0002484200000000, 0.0001441900000000, 0.0006690400000000 ] - [ -0.0021150400000000, -0.0074958600000000, -0.0009806700000000 ] - [ -0.0021136800000000, 0.0075681700000000, 0.0009849100000000 ] - [ -0.0068081600000000, 0.0001612800000000, -0.0159065700000000 ] - [ -0.0068695500000000, -0.0004855700000000, 0.0169771200000000 ] - [ 0.0060748800000000, 0.0061886600000000, 0.0062360400000000 ] - [ 0.0019952000000000, 0.0048340100000000, 0.0041365100000000 ] - [ 0.0071713900000000, -0.0070530300000000, 0.0042377500000000 ] - [ 0.0005702200000000, -0.0042063100000000, 0.0058605700000000 ] - [ 0.0010610700000000, 0.0000046800000000, -0.0000055900000000 ] - [ -0.0009943300000000, 0.0000016900000000, 0.0000000600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.2479014000000000, -0.0244466500000000 ] - [ 0.0000000000000000, -0.0043627900000000, 0.0021962000000000 ] - [ 0.0000000000000000, 0.0769091500000000, 0.0211256400000000 ] - [ 0.0000000000000000, 0.0041061400000000, -0.0023041300000000 ] - [ 0.0000000000000000, -0.0019656000000000, -0.0022097900000000 ] - [ 0.0000000000000000, 0.0025650600000000, 0.0016916400000000 ] - [ 0.0000000000000000, 0.0039391600000000, 0.0067025000000000 ] - [ 0.0000000000000000, -0.0025677800000000, -0.0015766400000000 ] - [ 0.0025902100000000, 0.0068161200000000, -0.0004818300000000 ] - [ -0.0025902100000000, 0.0068161200000000, -0.0004818300000000 ] - [ 0.0107755600000000, -0.0056481500000000, -0.0024194500000000 ] - [ -0.0107755600000000, -0.0056481500000000, -0.0024194500000000 ] - [ -0.0006720100000000, 0.0046000800000000, 0.0036707800000000 ] - [ 0.0006720100000000, 0.0046000800000000, 0.0036707800000000 ] - [ -0.0009766100000000, -0.0053446100000000, -0.0025393500000000 ] - [ 0.0009766100000000, -0.0053446100000000, -0.0025393500000000 ] - [ 0.0000000000000000, -0.0028900900000000, -0.0224146900000000 ] - [ 0.0000000000000000, -0.0046499900000000, -0.0044642200000000 ] - [ 0.0000000000000000, 0.0209333200000000, -0.0360424300000000 ] - [ 0.0000000000000000, 0.0052286700000000, -0.0047179600000000 ] - [ 0.0000000000000000, 0.0036401500000000, 0.0130294700000000 ] - [ 0.0000000000000000, 0.0045395600000000, 0.0046813300000000 ] - [ 0.0000000000000000, 0.0815604700000000, 0.0098966300000000 ] - [ 0.0000000000000000, -0.0045758600000000, 0.0042480500000000 ] - [ 0.0013240800000000, -0.0041299000000000, -0.0025917300000000 ] - [ -0.0013240800000000, -0.0041299000000000, -0.0025917300000000 ] - [ -0.0066480800000000, 0.0029804300000000, -0.0007775400000000 ] - [ 0.0066480800000000, 0.0029804300000000, -0.0007775400000000 ] - [ 0.0004401600000000, 0.0051398900000000, 0.0025515300000000 ] - [ -0.0004401600000000, 0.0051398900000000, 0.0025515300000000 ] - [ -0.0068536600000000, -0.0069187300000000, 0.0028551500000000 ] - [ 0.0068536600000000, -0.0069187300000000, 0.0028551500000000 ] - [ 0.0000000000000000, 0.0233606300000000, 0.0116727200000000 ] - [ 0.0000000000000000, -0.0011390300000000, 0.0005741900000000 ] - [ 0.0036423300000000, -0.0160172200000000, 0.0049606600000000 ] - [ -0.0043969100000000, 0.0051955400000000, -0.0050082600000000 ] - [ 0.0000000000000000, -0.0003205100000000, 0.0089577700000000 ] - [ 0.0000000000000000, 0.0001420300000000, -0.0002287700000000 ] - [ -0.0062436700000000, 0.0070835900000000, 0.0092084000000000 ] - [ -0.0039749100000000, 0.0056198400000000, 0.0052990200000000 ] - [ -0.0036423300000000, -0.0160172200000000, 0.0049606600000000 ] - [ 0.0043969100000000, 0.0051955400000000, -0.0050082600000000 ] - [ 0.0000000000000000, 0.0041793500000000, -0.0012356600000000 ] - [ 0.0000000000000000, 0.0016103200000000, 0.0004511200000000 ] - [ -0.0049473000000000, -0.0065290800000000, -0.0076662800000000 ] - [ -0.0039712000000000, -0.0056244000000000, -0.0054057400000000 ] - [ 0.0000000000000000, 0.0005346400000000, -0.0099358800000000 ] - [ 0.0000000000000000, 0.0001771700000000, 0.0002013400000000 ] - [ 0.0000000000000000, -0.0155792400000000, 0.0006408300000000 ] - [ 0.0000000000000000, 0.0006550700000000, -0.0005775200000000 ] - [ -0.0003555700000000, 0.0026006200000000, 0.0069750600000000 ] - [ -0.0049424700000000, -0.0054835700000000, 0.0052186800000000 ] - [ 0.0000000000000000, 0.0122329300000000, -0.0143072700000000 ] - [ 0.0000000000000000, -0.0001066100000000, -0.0003809300000000 ] - [ 0.0049473000000000, -0.0065290800000000, -0.0076662800000000 ] - [ 0.0039712000000000, -0.0056244000000000, -0.0054057400000000 ] - [ 0.0000000000000000, -0.0058333300000000, 0.0024476700000000 ] - [ 0.0000000000000000, -0.0015195100000000, -0.0005021600000000 ] - [ 0.0000000000000000, 0.0763716300000000, 0.0314742600000000 ] - [ 0.0000000000000000, 0.0003800300000000, 0.0001634400000000 ] - [ 0.0000000000000000, -0.0161042000000000, -0.0142990000000000 ] - [ 0.0000000000000000, -0.0002136400000000, 0.0004314800000000 ] - [ 0.0062436700000000, 0.0070835900000000, 0.0092084000000000 ] - [ 0.0039749100000000, 0.0056198400000000, 0.0052990200000000 ] - [ 0.0003555700000000, 0.0026006200000000, 0.0069750600000000 ] - [ 0.0049424700000000, -0.0054835700000000, 0.0052186800000000 ] - [ 0.0002293100000000, 0.0000649400000000, -0.0000233800000000 ] - [ -0.0002293100000000, 0.0000649400000000, -0.0000233800000000 ] - [ 0.0019627500000000, -0.0017072200000000, 0.0005851600000000 ] - [ -0.0019627500000000, -0.0017072200000000, 0.0005851600000000 ] - [ -0.0094263800000000, 0.0159259100000000, -0.0070096800000000 ] - [ -0.0052336700000000, 0.0065581600000000, -0.0063054900000000 ] - [ 0.0009373800000000, 0.0000572000000000, -0.0024722800000000 ] - [ -0.0009373800000000, 0.0000572000000000, -0.0024722800000000 ] - [ -0.0047824100000000, 0.0049245500000000, 0.0042263600000000 ] - [ -0.0035611400000000, 0.0051199200000000, 0.0045677400000000 ] - [ 0.0094263800000000, 0.0159259100000000, -0.0070096800000000 ] - [ 0.0052336700000000, 0.0065581600000000, -0.0063054900000000 ] - [ -0.0000723900000000, 0.0005131000000000, 0.0008242900000000 ] - [ 0.0000723900000000, 0.0005131000000000, 0.0008242900000000 ] - [ -0.0042422300000000, -0.0051360600000000, -0.0044773800000000 ] - [ -0.0038172200000000, -0.0053068800000000, -0.0046843300000000 ] - [ -0.0007780400000000, 0.0000327500000000, 0.0019621300000000 ] - [ 0.0007780400000000, 0.0000327500000000, 0.0019621300000000 ] - [ 0.0018162300000000, 0.0046652400000000, -0.0007918600000000 ] - [ -0.0018162300000000, 0.0046652400000000, -0.0007918600000000 ] - [ 0.0044925800000000, -0.0077339900000000, 0.0040756500000000 ] - [ -0.0064027200000000, -0.0061962200000000, 0.0059023300000000 ] - [ -0.0008781000000000, -0.0009290300000000, -0.0008540300000000 ] - [ 0.0008781000000000, -0.0009290300000000, -0.0008540300000000 ] - [ 0.0042422300000000, -0.0051360600000000, -0.0044773800000000 ] - [ 0.0038172200000000, -0.0053068800000000, -0.0046843300000000 ] - [ -0.0005336400000000, -0.0006707600000000, -0.0012387600000000 ] - [ 0.0005336400000000, -0.0006707600000000, -0.0012387600000000 ] - [ -0.0026482200000000, -0.0024805700000000, 0.0002049000000000 ] - [ 0.0026482200000000, -0.0024805700000000, 0.0002049000000000 ] - [ 0.0007930500000000, 0.0007453200000000, 0.0017961600000000 ] - [ -0.0007930500000000, 0.0007453200000000, 0.0017961600000000 ] - [ 0.0047824100000000, 0.0049245500000000, 0.0042263600000000 ] - [ 0.0035611400000000, 0.0051199200000000, 0.0045677400000000 ] - [ -0.0044925800000000, -0.0077339900000000, 0.0040756500000000 ] - [ 0.0064027200000000, -0.0061962200000000, 0.0059023300000000 ] - [ 0.0000000000000000, 0.0010736000000000, -0.0011726000000000 ] - [ 0.0000000000000000, 0.0000168400000000, -0.0000432400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.2406158500000000, 0.0261526700000000 ] - [ 0.0000000000000000, -0.0017442500000000, 0.0015689300000000 ] - [ 0.0000000000000000, -0.0704239300000000, -0.0245795400000000 ] - [ 0.0000000000000000, 0.0019928200000000, -0.0014756800000000 ] - [ 0.0000000000000000, 0.0081048900000000, 0.0060257300000000 ] - [ 0.0000000000000000, 0.0035446700000000, 0.0020929900000000 ] - [ 0.0000000000000000, -0.0101081100000000, -0.0105763600000000 ] - [ 0.0000000000000000, -0.0035418500000000, -0.0022055100000000 ] - [ -0.0027296700000000, -0.0129456400000000, 0.0042547900000000 ] - [ 0.0027296700000000, -0.0129456400000000, 0.0042547900000000 ] - [ -0.0107211100000000, 0.0118453100000000, -0.0014252200000000 ] - [ 0.0107211100000000, 0.0118453100000000, -0.0014252200000000 ] - [ 0.0006619100000000, 0.0014966800000000, 0.0001240400000000 ] - [ -0.0006619100000000, 0.0014966800000000, 0.0001240400000000 ] - [ 0.0010129700000000, -0.0007482600000000, -0.0012016100000000 ] - [ -0.0010129700000000, -0.0007482600000000, -0.0012016100000000 ] - [ 0.0000000000000000, -0.0066136700000000, 0.0142186200000000 ] - [ 0.0000000000000000, -0.0047230600000000, -0.0040656100000000 ] - [ 0.0000000000000000, -0.0113625700000000, 0.0276728600000000 ] - [ 0.0000000000000000, 0.0041477900000000, -0.0038239600000000 ] - [ 0.0000000000000000, 0.0056912400000000, -0.0044140500000000 ] - [ 0.0000000000000000, 0.0048160500000000, 0.0038613900000000 ] - [ 0.0000000000000000, -0.0916762200000000, -0.0016074900000000 ] - [ 0.0000000000000000, -0.0047655000000000, 0.0042811100000000 ] - [ -0.0013402200000000, -0.0052124700000000, -0.0059799900000000 ] - [ 0.0013402200000000, -0.0052124700000000, -0.0059799900000000 ] - [ 0.0065826600000000, 0.0063298600000000, -0.0077258800000000 ] - [ -0.0065826600000000, 0.0063298600000000, -0.0077258800000000 ] - [ -0.0004366900000000, 0.0042376400000000, 0.0059857800000000 ] - [ 0.0004366900000000, 0.0042376400000000, 0.0059857800000000 ] - [ 0.0070264700000000, -0.0026319800000000, 0.0057579800000000 ] - [ -0.0070264700000000, -0.0026319800000000, 0.0057579800000000 ] - [ 0.0000000000000000, -0.0290854200000000, -0.0115881300000000 ] - [ 0.0000000000000000, -0.0015593000000000, 0.0005442900000000 ] - [ -0.0118735600000000, 0.0271327400000000, -0.0153190500000000 ] - [ -0.0037299900000000, 0.0058504700000000, -0.0053442500000000 ] - [ 0.0000000000000000, 0.0006159400000000, -0.0098614800000000 ] - [ 0.0000000000000000, 0.0001731100000000, -0.0006870900000000 ] - [ -0.0018488200000000, 0.0039511800000000, 0.0010521300000000 ] - [ -0.0041721700000000, 0.0054308500000000, 0.0050527200000000 ] - [ 0.0118735600000000, 0.0271327400000000, -0.0153190500000000 ] - [ 0.0037299900000000, 0.0058504700000000, -0.0053442500000000 ] - [ 0.0000000000000000, -0.0014701600000000, 0.0023347300000000 ] - [ 0.0000000000000000, 0.0010726500000000, 0.0006690300000000 ] - [ -0.0032045500000000, -0.0045181500000000, -0.0027038400000000 ] - [ -0.0041689200000000, -0.0054249200000000, -0.0049511000000000 ] - [ 0.0000000000000000, -0.0002016200000000, 0.0107631100000000 ] - [ 0.0000000000000000, 0.0001436800000000, 0.0007137100000000 ] - [ 0.0000000000000000, 0.0181389700000000, -0.0018330400000000 ] - [ 0.0000000000000000, 0.0020109800000000, -0.0005468200000000 ] - [ -0.0076990100000000, -0.0137901200000000, 0.0035731200000000 ] - [ -0.0032050200000000, -0.0055750900000000, 0.0051415800000000 ] - [ 0.0000000000000000, -0.0126178300000000, 0.0130238600000000 ] - [ 0.0000000000000000, -0.0002092100000000, -0.0005439800000000 ] - [ 0.0032045500000000, -0.0045181500000000, -0.0027038400000000 ] - [ 0.0041689200000000, -0.0054249200000000, -0.0049511000000000 ] - [ 0.0000000000000000, 0.0032883000000000, -0.0036330400000000 ] - [ 0.0000000000000000, -0.0011484200000000, -0.0006230200000000 ] - [ 0.0000000000000000, -0.0714526400000000, -0.0286888100000000 ] - [ 0.0000000000000000, -0.0003541300000000, -0.0001503800000000 ] - [ 0.0000000000000000, 0.0158570900000000, 0.0153504600000000 ] - [ 0.0000000000000000, -0.0001061700000000, 0.0004898900000000 ] - [ 0.0018488200000000, 0.0039511800000000, 0.0010521300000000 ] - [ 0.0041721700000000, 0.0054308500000000, 0.0050527200000000 ] - [ 0.0076990100000000, -0.0137901200000000, 0.0035731200000000 ] - [ 0.0032050200000000, -0.0055750900000000, 0.0051415800000000 ] - [ -0.0002318500000000, -0.0000376800000000, 0.0000087500000000 ] - [ 0.0002318500000000, -0.0000376800000000, 0.0000087500000000 ] - [ -0.0019640100000000, -0.0008612900000000, 0.0005457100000000 ] - [ 0.0019640100000000, -0.0008612900000000, 0.0005457100000000 ] - [ 0.0012212300000000, -0.0049023200000000, -0.0033227500000000 ] - [ -0.0028264200000000, 0.0044993100000000, -0.0040405200000000 ] - [ -0.0009265200000000, 0.0002646900000000, 0.0015342300000000 ] - [ 0.0009265200000000, 0.0002646900000000, 0.0015342300000000 ] - [ -0.0033506700000000, 0.0061255500000000, 0.0061403200000000 ] - [ -0.0045884300000000, 0.0059306700000000, 0.0057951300000000 ] - [ -0.0012212300000000, -0.0049023200000000, -0.0033227500000000 ] - [ 0.0028264200000000, 0.0044993100000000, -0.0040405200000000 ] - [ 0.0000732300000000, 0.0021521800000000, 0.0002994500000000 ] - [ -0.0000732300000000, 0.0021521800000000, 0.0002994500000000 ] - [ -0.0039047700000000, -0.0059224200000000, -0.0058845800000000 ] - [ -0.0043222600000000, -0.0057482200000000, -0.0056740800000000 ] - [ 0.0007767800000000, 0.0002791900000000, -0.0010328000000000 ] - [ -0.0007767800000000, 0.0002791900000000, -0.0010328000000000 ] - [ -0.0018053800000000, -0.0019445200000000, -0.0003214900000000 ] - [ 0.0018053800000000, -0.0019445200000000, -0.0003214900000000 ] - [ -0.0125542400000000, -0.0033109800000000, 0.0062502300000000 ] - [ -0.0017652800000000, -0.0048477800000000, 0.0044496400000000 ] - [ 0.0008929100000000, 0.0006061500000000, -0.0000383100000000 ] - [ -0.0008929100000000, 0.0006061500000000, -0.0000383100000000 ] - [ 0.0039047700000000, -0.0059224200000000, -0.0058845800000000 ] - [ 0.0043222600000000, -0.0057482200000000, -0.0056740800000000 ] - [ 0.0005364000000000, -0.0020340800000000, 0.0001260800000000 ] - [ -0.0005364000000000, -0.0020340800000000, 0.0001260800000000 ] - [ 0.0026762200000000, 0.0024131800000000, -0.0002398600000000 ] - [ -0.0026762200000000, 0.0024131800000000, -0.0002398600000000 ] - [ -0.0008284700000000, -0.0010470200000000, -0.0009340100000000 ] - [ 0.0008284700000000, -0.0010470200000000, -0.0009340100000000 ] - [ 0.0033506700000000, 0.0061255500000000, 0.0061403200000000 ] - [ 0.0045884300000000, 0.0059306700000000, 0.0057951300000000 ] - [ 0.0125542400000000, -0.0033109800000000, 0.0062502300000000 ] - [ 0.0017652800000000, -0.0048477800000000, 0.0044496400000000 ] - [ 0.0000000000000000, -0.0011108900000000, 0.0011897600000000 ] - [ 0.0000000000000000, -0.0000245000000000, 0.0000462200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0287662400000000, -0.2014297400000000 ] - [ 0.0000000000000000, -0.0027373800000000, -0.0015648300000000 ] - [ 0.0000000000000000, 0.0258319300000000, 0.0029450100000000 ] - [ 0.0000000000000000, 0.0026363800000000, -0.0023327300000000 ] - [ 0.0000000000000000, 0.0071535900000000, 0.0267805200000000 ] - [ 0.0000000000000000, 0.0032525700000000, 0.0047970800000000 ] - [ 0.0000000000000000, -0.0116636000000000, 0.0072123800000000 ] - [ 0.0000000000000000, -0.0033665000000000, -0.0016151000000000 ] - [ 0.0000365600000000, -0.0054313100000000, -0.0064445200000000 ] - [ -0.0000365600000000, -0.0054313100000000, -0.0064445200000000 ] - [ -0.0231572800000000, 0.0025603600000000, -0.0074220800000000 ] - [ 0.0231572800000000, 0.0025603600000000, -0.0074220800000000 ] - [ 0.0008217300000000, 0.0012843600000000, 0.0080667400000000 ] - [ -0.0008217300000000, 0.0012843600000000, 0.0080667400000000 ] - [ 0.0103728300000000, -0.0023852800000000, 0.0037586500000000 ] - [ -0.0103728300000000, -0.0023852800000000, 0.0037586500000000 ] - [ 0.0000000000000000, -0.0208912700000000, 0.0743627600000000 ] - [ 0.0000000000000000, -0.0052408200000000, -0.0055400400000000 ] - [ 0.0000000000000000, -0.0296679800000000, 0.0402204000000000 ] - [ 0.0000000000000000, 0.0040473900000000, -0.0022881500000000 ] - [ 0.0000000000000000, 0.0038789500000000, 0.0173960000000000 ] - [ 0.0000000000000000, 0.0047293900000000, 0.0065704800000000 ] - [ 0.0000000000000000, 0.0222799600000000, -0.0051082700000000 ] - [ 0.0000000000000000, -0.0043927900000000, 0.0020276100000000 ] - [ 0.0026919400000000, -0.0027128500000000, -0.0054361800000000 ] - [ -0.0026919400000000, -0.0027128500000000, -0.0054361800000000 ] - [ -0.0051341400000000, 0.0070838900000000, -0.0005477300000000 ] - [ 0.0051341400000000, 0.0070838900000000, -0.0005477300000000 ] - [ 0.0002165100000000, 0.0047258100000000, 0.0119241500000000 ] - [ -0.0002165100000000, 0.0047258100000000, 0.0119241500000000 ] - [ 0.0077528700000000, -0.0070696900000000, -0.0027015700000000 ] - [ -0.0077528700000000, -0.0070696900000000, -0.0027015700000000 ] - [ 0.0000000000000000, 0.0034300400000000, 0.0123859000000000 ] - [ 0.0000000000000000, -0.0013890900000000, 0.0012055900000000 ] - [ -0.0011449400000000, -0.0020818800000000, 0.0026190300000000 ] - [ -0.0036545800000000, 0.0053642800000000, -0.0042442400000000 ] - [ 0.0000000000000000, -0.0003810400000000, -0.0220005100000000 ] - [ 0.0000000000000000, -0.0000863400000000, -0.0023569100000000 ] - [ 0.0056503900000000, 0.0012809000000000, -0.0131132600000000 ] - [ -0.0054062600000000, 0.0056479400000000, 0.0050331300000000 ] - [ 0.0011449400000000, -0.0020818800000000, 0.0026190300000000 ] - [ 0.0036545800000000, 0.0053642800000000, -0.0042442400000000 ] - [ 0.0000000000000000, 0.0030484400000000, -0.0041839900000000 ] - [ 0.0000000000000000, 0.0015634500000000, -0.0001177800000000 ] - [ -0.0044811100000000, -0.0062166300000000, -0.0096454700000000 ] - [ -0.0044657900000000, -0.0056891900000000, -0.0060477000000000 ] - [ 0.0000000000000000, 0.0014578800000000, -0.0100289700000000 ] - [ 0.0000000000000000, 0.0003951600000000, -0.0010984700000000 ] - [ 0.0000000000000000, 0.0139917100000000, -0.0019741500000000 ] - [ 0.0000000000000000, 0.0016337500000000, -0.0008054300000000 ] - [ -0.0089112400000000, -0.0061403200000000, 0.0164536200000000 ] - [ -0.0020567500000000, -0.0052499900000000, 0.0051502100000000 ] - [ 0.0000000000000000, -0.0111345200000000, 0.0447313300000000 ] - [ 0.0000000000000000, -0.0003784400000000, 0.0011158300000000 ] - [ 0.0044811100000000, -0.0062166300000000, -0.0096454700000000 ] - [ 0.0044657900000000, -0.0056891900000000, -0.0060477000000000 ] - [ 0.0000000000000000, 0.0169015700000000, -0.0152590100000000 ] - [ 0.0000000000000000, -0.0009793000000000, -0.0004583000000000 ] - [ 0.0000000000000000, 0.0343559900000000, 0.0276217900000000 ] - [ 0.0000000000000000, 0.0009283900000000, 0.0009001500000000 ] - [ 0.0000000000000000, -0.0034970200000000, 0.0016261500000000 ] - [ 0.0000000000000000, 0.0000375600000000, 0.0019077500000000 ] - [ -0.0056503900000000, 0.0012809000000000, -0.0131132600000000 ] - [ 0.0054062600000000, 0.0056479400000000, 0.0050331300000000 ] - [ 0.0089112400000000, -0.0061403200000000, 0.0164536200000000 ] - [ 0.0020567500000000, -0.0052499900000000, 0.0051502100000000 ] - [ -0.0010296500000000, 0.0033300100000000, -0.0026160700000000 ] - [ 0.0010296500000000, 0.0033300100000000, -0.0026160700000000 ] - [ -0.0007812300000000, 0.0012639400000000, 0.0029935300000000 ] - [ 0.0007812300000000, 0.0012639400000000, 0.0029935300000000 ] - [ -0.0033307000000000, 0.0039131900000000, 0.0073550200000000 ] - [ -0.0022394800000000, 0.0041080400000000, -0.0018057600000000 ] - [ 0.0007864000000000, -0.0008594700000000, -0.0046213900000000 ] - [ -0.0007864000000000, -0.0008594700000000, -0.0046213900000000 ] - [ -0.0064614300000000, 0.0055674500000000, 0.0045683200000000 ] - [ -0.0027665000000000, 0.0048965700000000, 0.0046885600000000 ] - [ 0.0033307000000000, 0.0039131900000000, 0.0073550200000000 ] - [ 0.0022394800000000, 0.0041080400000000, -0.0018057600000000 ] - [ -0.0000471900000000, 0.0021606700000000, -0.0012542400000000 ] - [ 0.0000471900000000, 0.0021606700000000, -0.0012542400000000 ] - [ -0.0055553400000000, -0.0069233600000000, -0.0090587600000000 ] - [ -0.0040246800000000, -0.0063781700000000, -0.0077028700000000 ] - [ 0.0014860900000000, 0.0011578100000000, -0.0050375500000000 ] - [ -0.0014860900000000, 0.0011578100000000, -0.0050375500000000 ] - [ 0.0023387700000000, -0.0009274800000000, -0.0012020900000000 ] - [ -0.0023387700000000, -0.0009274800000000, -0.0012020900000000 ] - [ 0.0016996500000000, -0.0064421200000000, 0.0050096000000000 ] - [ -0.0063408700000000, -0.0064334500000000, 0.0058594000000000 ] - [ -0.0008373800000000, -0.0010592500000000, 0.0024076600000000 ] - [ 0.0008373800000000, -0.0010592500000000, 0.0024076600000000 ] - [ 0.0055553400000000, -0.0069233600000000, -0.0090587600000000 ] - [ 0.0040246800000000, -0.0063781700000000, -0.0077028700000000 ] - [ -0.0012124700000000, -0.0030882600000000, -0.0006876800000000 ] - [ 0.0012124700000000, -0.0030882600000000, -0.0006876800000000 ] - [ 0.0014654000000000, 0.0050557100000000, 0.0041818500000000 ] - [ -0.0014654000000000, 0.0050557100000000, 0.0041818500000000 ] - [ -0.0029863000000000, 0.0005640700000000, 0.0041763000000000 ] - [ 0.0029863000000000, 0.0005640700000000, 0.0041763000000000 ] - [ 0.0064614300000000, 0.0055674500000000, 0.0045683200000000 ] - [ 0.0027665000000000, 0.0048965700000000, 0.0046885600000000 ] - [ -0.0016996500000000, -0.0064421200000000, 0.0050096000000000 ] - [ 0.0063408700000000, -0.0064334500000000, 0.0058594000000000 ] - [ 0.0000000000000000, 0.0028208500000000, -0.0044020000000000 ] - [ 0.0000000000000000, 0.0004447800000000, -0.0005555200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0217416700000000, 0.2073072800000000 ] - [ 0.0000000000000000, -0.0033657500000000, 0.0053479800000000 ] - [ 0.0000000000000000, -0.0198737500000000, -0.0069023700000000 ] - [ 0.0000000000000000, 0.0034669200000000, -0.0014609600000000 ] - [ 0.0000000000000000, -0.0010819000000000, -0.0230643500000000 ] - [ 0.0000000000000000, 0.0028537600000000, -0.0010278000000000 ] - [ 0.0000000000000000, 0.0056120900000000, -0.0109669400000000 ] - [ 0.0000000000000000, -0.0027400300000000, -0.0021516300000000 ] - [ 0.0000025900000000, -0.0006961200000000, 0.0102326600000000 ] - [ -0.0000025900000000, -0.0006961200000000, 0.0102326600000000 ] - [ 0.0230942000000000, 0.0035555200000000, 0.0035396000000000 ] - [ -0.0230942000000000, 0.0035555200000000, 0.0035396000000000 ] - [ -0.0008395100000000, 0.0048271900000000, -0.0043068500000000 ] - [ 0.0008395100000000, 0.0048271900000000, -0.0043068500000000 ] - [ -0.0104628700000000, -0.0037205500000000, -0.0075335600000000 ] - [ 0.0104628700000000, -0.0037205500000000, -0.0075335600000000 ] - [ 0.0000000000000000, 0.0117742300000000, -0.0837295900000000 ] - [ 0.0000000000000000, -0.0041201400000000, -0.0029726300000000 ] - [ 0.0000000000000000, 0.0385526800000000, -0.0483862700000000 ] - [ 0.0000000000000000, 0.0053177700000000, -0.0062682500000000 ] - [ 0.0000000000000000, 0.0055248400000000, -0.0089043300000000 ] - [ 0.0000000000000000, 0.0046365700000000, 0.0019502000000000 ] - [ 0.0000000000000000, -0.0314417400000000, 0.0137842900000000 ] - [ 0.0000000000000000, -0.0049722400000000, 0.0065290800000000 ] - [ -0.0027054700000000, -0.0066686000000000, -0.0030653700000000 ] - [ 0.0027054700000000, -0.0066686000000000, -0.0030653700000000 ] - [ 0.0051504800000000, 0.0022995900000000, -0.0080307300000000 ] - [ -0.0051504800000000, 0.0022995900000000, -0.0080307300000000 ] - [ -0.0002393200000000, 0.0046302500000000, -0.0034098600000000 ] - [ 0.0002393200000000, 0.0046302500000000, -0.0034098600000000 ] - [ -0.0076308400000000, -0.0023456500000000, 0.0114046600000000 ] - [ 0.0076308400000000, -0.0023456500000000, 0.0114046600000000 ] - [ 0.0000000000000000, -0.0062791400000000, -0.0112432100000000 ] - [ 0.0000000000000000, -0.0012953800000000, -0.0000888200000000 ] - [ -0.0069604100000000, 0.0130958100000000, -0.0129755700000000 ] - [ -0.0044950300000000, 0.0056896100000000, -0.0061153200000000 ] - [ 0.0000000000000000, 0.0007475900000000, 0.0211001100000000 ] - [ 0.0000000000000000, 0.0004077400000000, 0.0014599700000000 ] - [ -0.0138522700000000, 0.0097772300000000, 0.0235800600000000 ] - [ -0.0027257300000000, 0.0054002000000000, 0.0053163300000000 ] - [ 0.0069604100000000, 0.0130958100000000, -0.0129755700000000 ] - [ 0.0044950300000000, 0.0056896100000000, -0.0061153200000000 ] - [ 0.0000000000000000, -0.0004002200000000, 0.0053236200000000 ] - [ 0.0000000000000000, 0.0011121900000000, 0.0012456500000000 ] - [ -0.0036680100000000, -0.0048402500000000, -0.0006973100000000 ] - [ -0.0036716500000000, -0.0053613200000000, -0.0043032800000000 ] - [ 0.0000000000000000, -0.0011626000000000, 0.0110081300000000 ] - [ 0.0000000000000000, -0.0000774400000000, 0.0020288100000000 ] - [ 0.0000000000000000, -0.0111945200000000, 0.0008615100000000 ] - [ 0.0000000000000000, 0.0010475900000000, -0.0003136000000000 ] - [ 0.0011669400000000, -0.0053604500000000, -0.0051931400000000 ] - [ -0.0060860900000000, -0.0058029800000000, 0.0052119700000000 ] - [ 0.0000000000000000, 0.0119195800000000, -0.0493811000000000 ] - [ 0.0000000000000000, 0.0000624400000000, -0.0020523400000000 ] - [ 0.0036680100000000, -0.0048402500000000, -0.0006973100000000 ] - [ 0.0036716500000000, -0.0053613200000000, -0.0043032800000000 ] - [ 0.0000000000000000, -0.0196840200000000, 0.0142163900000000 ] - [ 0.0000000000000000, -0.0017004400000000, -0.0006697400000000 ] - [ 0.0000000000000000, -0.0332184400000000, -0.0275750500000000 ] - [ 0.0000000000000000, -0.0009219900000000, -0.0008959000000000 ] - [ 0.0000000000000000, 0.0031336300000000, -0.0008160100000000 ] - [ 0.0000000000000000, -0.0003583100000000, -0.0010102700000000 ] - [ 0.0138522700000000, 0.0097772300000000, 0.0235800600000000 ] - [ 0.0027257300000000, 0.0054002000000000, 0.0053163300000000 ] - [ -0.0011669400000000, -0.0053604500000000, -0.0051931400000000 ] - [ 0.0060860900000000, -0.0058029800000000, 0.0052119700000000 ] - [ 0.0010399000000000, -0.0033451300000000, 0.0026252700000000 ] - [ -0.0010399000000000, -0.0033451300000000, 0.0026252700000000 ] - [ 0.0007546700000000, -0.0039055600000000, -0.0018926500000000 ] - [ -0.0007546700000000, -0.0039055600000000, -0.0018926500000000 ] - [ -0.0047387000000000, 0.0071285000000000, -0.0177077100000000 ] - [ -0.0058433600000000, 0.0069393200000000, -0.0085511500000000 ] - [ -0.0007865700000000, 0.0011802500000000, 0.0037370900000000 ] - [ 0.0007865700000000, 0.0011802500000000, 0.0037370900000000 ] - [ -0.0016659100000000, 0.0054813800000000, 0.0057784500000000 ] - [ -0.0053830700000000, 0.0061573000000000, 0.0056613600000000 ] - [ 0.0047387000000000, 0.0071285000000000, -0.0177077100000000 ] - [ 0.0058433600000000, 0.0069393200000000, -0.0085511500000000 ] - [ 0.0000524200000000, 0.0005218600000000, 0.0023822500000000 ] - [ -0.0000524200000000, 0.0005218600000000, 0.0023822500000000 ] - [ -0.0025601200000000, -0.0041185300000000, -0.0012850000000000 ] - [ -0.0041300400000000, -0.0046712700000000, -0.0026461400000000 ] - [ -0.0014774100000000, -0.0008411200000000, 0.0059800700000000 ] - [ 0.0014774100000000, -0.0008411200000000, 0.0059800700000000 ] - [ -0.0023338100000000, 0.0035980200000000, 0.0000927400000000 ] - [ 0.0023338100000000, 0.0035980200000000, 0.0000927400000000 ] - [ -0.0098737200000000, -0.0046149600000000, 0.0053671500000000 ] - [ -0.0017954500000000, -0.0046221200000000, 0.0045058600000000 ] - [ 0.0008373300000000, 0.0007486100000000, -0.0033555400000000 ] - [ -0.0008373300000000, 0.0007486100000000, -0.0033555400000000 ] - [ 0.0025601200000000, -0.0041185300000000, -0.0012850000000000 ] - [ 0.0041300400000000, -0.0046712700000000, -0.0026461400000000 ] - [ 0.0012211300000000, 0.0004262300000000, -0.0004436600000000 ] - [ -0.0012211300000000, 0.0004262300000000, -0.0004436600000000 ] - [ -0.0014678000000000, -0.0050452900000000, -0.0041654400000000 ] - [ 0.0014678000000000, -0.0050452900000000, -0.0041654400000000 ] - [ 0.0029953300000000, -0.0008912400000000, -0.0033556400000000 ] - [ -0.0029953300000000, -0.0008912400000000, -0.0033556400000000 ] - [ 0.0016659100000000, 0.0054813800000000, 0.0057784500000000 ] - [ 0.0053830700000000, 0.0061573000000000, 0.0056613600000000 ] - [ 0.0098737200000000, -0.0046149600000000, 0.0053671500000000 ] - [ 0.0017954500000000, -0.0046221200000000, 0.0045058600000000 ] - [ 0.0000000000000000, -0.0027925600000000, 0.0044000200000000 ] - [ 0.0000000000000000, -0.0004421500000000, 0.0005549700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0070861100000000, -0.0030500200000000, 0.0018922600000000 ] - [ 0.0055846700000000, -0.0030545200000000, 0.0018956400000000 ] - [ -0.0032207600000000, 0.0030430600000000, -0.0018937800000000 ] - [ 0.0031343000000000, 0.0030556900000000, -0.0018885600000000 ] - [ -0.0439795400000000, 0.0030852100000000, 0.0019441000000000 ] - [ 0.0088156400000000, 0.0030492300000000, 0.0018859900000000 ] - [ -0.0094217500000000, -0.0030415400000000, -0.0018955700000000 ] - [ 0.0068724000000000, -0.0030480500000000, -0.0018923500000000 ] - [ 0.0002116200000000, -0.0043806900000000, -0.0008059500000000 ] - [ 0.0001989600000000, -0.0017104900000000, 0.0045962000000000 ] - [ 0.0001631300000000, 0.0034901800000000, -0.0016532400000000 ] - [ 0.0001505800000000, 0.0026065300000000, -0.0021110000000000 ] - [ 0.0009550500000000, -0.0035454500000000, 0.0070228200000000 ] - [ 0.0009385500000000, 0.0096843400000000, -0.0032621800000000 ] - [ 0.0462739500000000, 0.0038197000000000, 0.0057266300000000 ] - [ 0.0463834900000000, -0.0100606300000000, -0.0096593500000000 ] - [ -0.4893033700000000, 0.0018379800000000, 0.0028414700000000 ] - [ 0.0083751000000000, -0.0046814400000000, -0.0042698100000000 ] - [ -0.0031317000000000, 0.0046842000000000, -0.0042598900000000 ] - [ 0.0025971400000000, 0.0046829800000000, -0.0042678300000000 ] - [ -0.0065812800000000, 0.0046703600000000, 0.0042746600000000 ] - [ 0.0047648200000000, 0.0046834700000000, 0.0042666000000000 ] - [ -0.0031850100000000, -0.0046784700000000, 0.0042571300000000 ] - [ 0.0026814400000000, -0.0046855600000000, 0.0042705200000000 ] - [ 0.0011057000000000, 0.0023062600000000, -0.0052573800000000 ] - [ 0.0010936600000000, -0.0116788800000000, -0.0032851300000000 ] - [ 0.0000249100000000, 0.0040586900000000, -0.0023443500000000 ] - [ 0.0000175000000000, 0.0053097600000000, -0.0061933900000000 ] - [ 0.0035753800000000, 0.0067940300000000, 0.0080961500000000 ] - [ 0.0035370000000000, 0.0025819000000000, 0.0004480900000000 ] - [ 0.0013153800000000, -0.0058563100000000, -0.0084079600000000 ] - [ 0.0013132900000000, -0.0034972300000000, 0.0170383600000000 ] - [ 0.0012912200000000, -0.0013496900000000, 0.0005634900000000 ] - [ -0.0008500000000000, -0.0013405000000000, 0.0005602800000000 ] - [ -0.0019822700000000, 0.0051461900000000, -0.0051769700000000 ] - [ -0.0060364900000000, 0.0058127500000000, -0.0052255200000000 ] - [ 0.0005584500000000, 0.0001573700000000, -0.0004628900000000 ] - [ -0.0010289800000000, 0.0001586500000000, -0.0004591600000000 ] - [ 0.1796994100000000, -0.0620405600000000, -0.0630588300000000 ] - [ -0.0127928700000000, 0.0066623800000000, 0.0058453200000000 ] - [ 0.0061526600000000, 0.0059035800000000, -0.0051766700000000 ] - [ 0.0021108300000000, 0.0052413400000000, -0.0051351300000000 ] - [ 0.0054333500000000, 0.0013599500000000, 0.0005559600000000 ] - [ -0.0014584200000000, 0.0013421300000000, 0.0005619000000000 ] - [ 0.0003577300000000, -0.0055830800000000, -0.0042813200000000 ] - [ -0.0080621000000000, -0.0057647500000000, -0.0057591700000000 ] - [ 0.0009876000000000, 0.0001620700000000, 0.0004564100000000 ] - [ -0.0009719100000000, 0.0001586900000000, 0.0004605700000000 ] - [ 0.0007652900000000, 0.0013407400000000, -0.0005622800000000 ] - [ -0.0006730700000000, 0.0013418500000000, -0.0005613000000000 ] - [ -0.0021468000000000, -0.0051030300000000, 0.0048572900000000 ] - [ -0.0060807500000000, -0.0058286300000000, 0.0053390200000000 ] - [ 0.0523393900000000, 0.0000304800000000, -0.0015423800000000 ] - [ -0.0020034100000000, -0.0001587700000000, -0.0004604100000000 ] - [ 0.0084841600000000, -0.0054673400000000, -0.0060824200000000 ] - [ 0.0000836100000000, -0.0052897100000000, -0.0045967800000000 ] - [ 0.0527925700000000, -0.0024144000000000, -0.0004504200000000 ] - [ -0.0019861800000000, -0.0013442100000000, -0.0005599500000000 ] - [ 0.0010485200000000, 0.0000102300000000, 0.0000069300000000 ] - [ -0.0008515400000000, -0.0000034200000000, -0.0000024300000000 ] - [ 0.0015117700000000, -0.0001541800000000, 0.0004704500000000 ] - [ -0.0010214000000000, -0.0001582400000000, 0.0004590700000000 ] - [ 0.1795878400000000, 0.0675315700000000, 0.0673530400000000 ] - [ -0.0046523100000000, 0.0043916900000000, 0.0045162400000000 ] - [ 0.0059897900000000, -0.0059505000000000, 0.0055001800000000 ] - [ 0.0020654100000000, -0.0052227500000000, 0.0050160900000000 ] - [ -0.0042605600000000, 0.0110510300000000, -0.0066184500000000 ] - [ -0.0042851900000000, -0.0110629000000000, 0.0066460700000000 ] - [ -0.0003358700000000, 0.0010660900000000, 0.0031251900000000 ] - [ -0.0003351600000000, -0.0037664800000000, -0.0020192400000000 ] - [ -0.0017769100000000, 0.0047432100000000, -0.0022910000000000 ] - [ -0.0069117100000000, 0.0064574000000000, -0.0081516400000000 ] - [ -0.0000361400000000, -0.0000702100000000, -0.0028023000000000 ] - [ -0.0000338100000000, 0.0003868100000000, 0.0018865800000000 ] - [ -0.0019221500000000, 0.0045368900000000, 0.0049307200000000 ] - [ -0.0070230800000000, 0.0067917000000000, 0.0054365900000000 ] - [ 0.0063870100000000, 0.0063161200000000, -0.0080882300000000 ] - [ 0.0012377200000000, 0.0045997800000000, -0.0022281700000000 ] - [ -0.0006576400000000, 0.0002779700000000, -0.0001202300000000 ] - [ -0.0006491800000000, 0.0023937500000000, 0.0012435300000000 ] - [ -0.0041531000000000, -0.0093158800000000, -0.0117337400000000 ] - [ -0.0084103100000000, -0.0042577800000000, -0.0024428700000000 ] - [ -0.0006847700000000, 0.0003540600000000, -0.0027712600000000 ] - [ -0.0006756700000000, -0.0000362100000000, 0.0036775900000000 ] - [ -0.0000231900000000, 0.0015921300000000, -0.0007945500000000 ] - [ -0.0000215600000000, 0.0010907700000000, -0.0003293800000000 ] - [ -0.0028455500000000, -0.0052662300000000, 0.0049691900000000 ] - [ -0.0053199300000000, -0.0057915000000000, 0.0053966200000000 ] - [ -0.0002314000000000, -0.0015060000000000, 0.0018367900000000 ] - [ -0.0002283300000000, 0.0011877300000000, -0.0027564900000000 ] - [ 0.0040452000000000, -0.0017511500000000, 0.0013533000000000 ] - [ -0.0002796600000000, -0.0067880300000000, -0.0079047200000000 ] - [ -0.0017374400000000, -0.0091579800000000, 0.0008424700000000 ] - [ -0.0017343700000000, 0.0064838700000000, -0.0019599100000000 ] - [ -0.0000337500000000, -0.0000960100000000, 0.0002477800000000 ] - [ -0.0000312800000000, 0.0000953500000000, -0.0002503900000000 ] - [ -0.0042177300000000, 0.0011793400000000, 0.0099376300000000 ] - [ -0.0042607100000000, -0.0014895100000000, -0.0090563900000000 ] - [ 0.0062421500000000, 0.0065125400000000, 0.0054310100000000 ] - [ 0.0011173900000000, 0.0042603100000000, 0.0049225200000000 ] - [ 0.0053089500000000, -0.0057888300000000, 0.0053888600000000 ] - [ 0.0028226300000000, -0.0052614400000000, 0.0049600200000000 ] - [ 0.0046440800000000, -0.0000217900000000, 0.0000079500000000 ] - [ -0.0015241600000000, -0.0000011300000000, 0.0000014100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0011673900000000, -0.0144249500000000 ] - [ 0.0000000000000000, -0.0030155400000000, 0.0013246900000000 ] - [ 0.0000000000000000, 0.0020198600000000, -0.0027078100000000 ] - [ 0.0000000000000000, 0.0029142400000000, -0.0018398200000000 ] - [ 0.0000000000000000, 0.0192242900000000, 0.0358721300000000 ] - [ 0.0000000000000000, 0.0035954300000000, 0.0025235800000000 ] - [ 0.0000000000000000, 0.0836403400000000, -0.0287866200000000 ] - [ 0.0000000000000000, -0.0029589400000000, -0.0021763700000000 ] - [ -0.0021780100000000, -0.0025132000000000, 0.0038665700000000 ] - [ 0.0021780100000000, -0.0025132000000000, 0.0038665700000000 ] - [ 0.0005480000000000, 0.0035063700000000, -0.0018379800000000 ] - [ -0.0005480000000000, 0.0035063700000000, -0.0018379800000000 ] - [ -0.0076305800000000, 0.0013768800000000, -0.0005048100000000 ] - [ 0.0076305800000000, 0.0013768800000000, -0.0005048100000000 ] - [ 0.0197224800000000, -0.0051868200000000, 0.0004677900000000 ] - [ -0.0197224800000000, -0.0051868200000000, 0.0004677900000000 ] - [ 0.0000000000000000, -0.6414356000000000, 0.0119043000000000 ] - [ 0.0000000000000000, -0.0064509900000000, -0.0053685500000000 ] - [ 0.0000000000000000, 0.0067795000000000, -0.0029452900000000 ] - [ 0.0000000000000000, 0.0051536500000000, -0.0038497100000000 ] - [ 0.0000000000000000, -0.0032362300000000, -0.0083392500000000 ] - [ 0.0000000000000000, 0.0035771000000000, 0.0041172100000000 ] - [ 0.0000000000000000, 0.0047231700000000, 0.0171551600000000 ] - [ 0.0000000000000000, -0.0039784600000000, 0.0043237100000000 ] - [ -0.0069952300000000, 0.0043292200000000, -0.0017299700000000 ] - [ 0.0069952300000000, 0.0043292200000000, -0.0017299700000000 ] - [ -0.0006275400000000, 0.0036351800000000, -0.0050498500000000 ] - [ 0.0006275400000000, 0.0036351800000000, -0.0050498500000000 ] - [ 0.0021031100000000, 0.0084335900000000, 0.0062662600000000 ] - [ -0.0021031100000000, 0.0084335900000000, 0.0062662600000000 ] - [ 0.0011818900000000, -0.0084407200000000, 0.0019814200000000 ] - [ -0.0011818900000000, -0.0084407200000000, 0.0019814200000000 ] - [ 0.0000000000000000, -0.0091944100000000, -0.0015582000000000 ] - [ 0.0000000000000000, -0.0019362600000000, 0.0004892200000000 ] - [ -0.0052212500000000, 0.0047276500000000, -0.0080021700000000 ] - [ -0.0037251700000000, 0.0053924700000000, -0.0052482800000000 ] - [ 0.0000000000000000, -0.0009093400000000, -0.0041587000000000 ] - [ 0.0000000000000000, -0.0000043900000000, -0.0009211500000000 ] - [ -0.0681048200000000, 0.0941706400000000, 0.0433442200000000 ] - [ -0.0059465200000000, 0.0062474000000000, 0.0054257400000000 ] - [ 0.0052212500000000, 0.0047276500000000, -0.0080021700000000 ] - [ 0.0037251700000000, 0.0053924700000000, -0.0052482800000000 ] - [ 0.0000000000000000, 0.0123294400000000, 0.0007909300000000 ] - [ 0.0000000000000000, 0.0022641900000000, 0.0003321100000000 ] - [ -0.0078529700000000, -0.0051297900000000, 0.0029923900000000 ] - [ -0.0034229600000000, -0.0051515100000000, -0.0050606700000000 ] - [ 0.0000000000000000, 0.0009084100000000, 0.0047716800000000 ] - [ 0.0000000000000000, 0.0003181400000000, 0.0004612900000000 ] - [ 0.0000000000000000, -0.0006345100000000, -0.0011519600000000 ] - [ 0.0000000000000000, 0.0008980000000000, -0.0007202900000000 ] - [ -0.0036722200000000, -0.0059957400000000, 0.0054499100000000 ] - [ -0.0041275900000000, -0.0056223200000000, 0.0051108500000000 ] - [ 0.0000000000000000, 0.0649004800000000, -0.0611636800000000 ] - [ 0.0000000000000000, -0.0000090500000000, 0.0001928900000000 ] - [ 0.0078529700000000, -0.0051297900000000, 0.0029923900000000 ] - [ 0.0034229600000000, -0.0051515100000000, -0.0050606700000000 ] - [ 0.0000000000000000, 0.3208085400000000, -0.0334900200000000 ] - [ 0.0000000000000000, 0.0000490200000000, -0.0006253000000000 ] - [ 0.0000000000000000, 0.0046232300000000, 0.0020283800000000 ] - [ 0.0000000000000000, 0.0006330400000000, 0.0002852500000000 ] - [ 0.0000000000000000, -0.0095885400000000, -0.0123780100000000 ] - [ 0.0000000000000000, -0.0003001900000000, 0.0003707900000000 ] - [ 0.0681048200000000, 0.0941706400000000, 0.0433442200000000 ] - [ 0.0059465200000000, 0.0062474000000000, 0.0054257400000000 ] - [ 0.0036722200000000, -0.0059957400000000, 0.0054499100000000 ] - [ 0.0041275900000000, -0.0056223200000000, 0.0051108500000000 ] - [ 0.0003080700000000, 0.0093057200000000, -0.0027702900000000 ] - [ -0.0003080700000000, 0.0093057200000000, -0.0027702900000000 ] - [ 0.0004662800000000, 0.0009870900000000, 0.0007098400000000 ] - [ -0.0004662800000000, 0.0009870900000000, 0.0007098400000000 ] - [ -0.0057167200000000, 0.0060655800000000, -0.0039150400000000 ] - [ -0.0034977900000000, 0.0057325100000000, -0.0045784200000000 ] - [ 0.0004932400000000, 0.0005201000000000, 0.0004514400000000 ] - [ -0.0004932400000000, 0.0005201000000000, 0.0004514400000000 ] - [ 0.0064907000000000, 0.0004835900000000, 0.0047331100000000 ] - [ -0.0067726000000000, 0.0046554600000000, 0.0052052700000000 ] - [ 0.0057167200000000, 0.0060655800000000, -0.0039150400000000 ] - [ 0.0034977900000000, 0.0057325100000000, -0.0045784200000000 ] - [ -0.0000258800000000, -0.0017917900000000, 0.0010199900000000 ] - [ 0.0000258800000000, -0.0017917900000000, 0.0010199900000000 ] - [ -0.0072293100000000, -0.0080620000000000, -0.0076276400000000 ] - [ -0.0027667400000000, -0.0065594000000000, -0.0065601100000000 ] - [ -0.0003721000000000, -0.0001855100000000, -0.0007387900000000 ] - [ 0.0003721000000000, -0.0001855100000000, -0.0007387900000000 ] - [ 0.0000681600000000, 0.0023213300000000, -0.0002484400000000 ] - [ -0.0000681600000000, 0.0023213300000000, -0.0002484400000000 ] - [ -0.0035856600000000, -0.0052218400000000, 0.0052149600000000 ] - [ -0.0044720000000000, -0.0054123100000000, 0.0052366300000000 ] - [ 0.0014261600000000, -0.0016250000000000, -0.0015700100000000 ] - [ -0.0014261600000000, -0.0016250000000000, -0.0015700100000000 ] - [ 0.0072293100000000, -0.0080620000000000, -0.0076276400000000 ] - [ 0.0027667400000000, -0.0065594000000000, -0.0065601100000000 ] - [ 0.0002753000000000, -0.0087655000000000, 0.0001447700000000 ] - [ -0.0002753000000000, -0.0087655000000000, 0.0001447700000000 ] - [ 0.0000731700000000, -0.0015737800000000, -0.0006554300000000 ] - [ -0.0000731700000000, -0.0015737800000000, -0.0006554300000000 ] - [ -0.0012324500000000, 0.0020470300000000, 0.0036327300000000 ] - [ 0.0012324500000000, 0.0020470300000000, 0.0036327300000000 ] - [ -0.0064907000000000, 0.0004835900000000, 0.0047331100000000 ] - [ 0.0067726000000000, 0.0046554600000000, 0.0052052700000000 ] - [ 0.0035856600000000, -0.0052218400000000, 0.0052149600000000 ] - [ 0.0044720000000000, -0.0054123100000000, 0.0052366300000000 ] - [ 0.0000000000000000, -0.0264563800000000, 0.0087485100000000 ] - [ 0.0000000000000000, -0.0014849800000000, 0.0006019300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0048939100000000, 0.0182383300000000 ] - [ 0.0000000000000000, -0.0030909500000000, 0.0024493300000000 ] - [ 0.0000000000000000, 0.0040744100000000, -0.0010658600000000 ] - [ 0.0000000000000000, 0.0031929800000000, -0.0019360700000000 ] - [ 0.0000000000000000, -0.0130687700000000, -0.0323392400000000 ] - [ 0.0000000000000000, 0.0025130200000000, 0.0012580200000000 ] - [ 0.0000000000000000, -0.0895897300000000, 0.0249343200000000 ] - [ 0.0000000000000000, -0.0031472300000000, -0.0016029800000000 ] - [ 0.0021669300000000, -0.0035970000000000, -0.0000854600000000 ] - [ -0.0021669300000000, -0.0035970000000000, -0.0000854600000000 ] - [ -0.0005499200000000, 0.0026054700000000, -0.0019382600000000 ] - [ 0.0005499200000000, 0.0026054700000000, -0.0019382600000000 ] - [ 0.0076298900000000, 0.0047276900000000, 0.0042840700000000 ] - [ -0.0076298900000000, 0.0047276900000000, 0.0042840700000000 ] - [ -0.0197494600000000, -0.0009015300000000, -0.0042598700000000 ] - [ 0.0197494600000000, -0.0009015300000000, -0.0042598700000000 ] - [ 0.0000000000000000, 0.6066259400000000, -0.0126992800000000 ] - [ 0.0000000000000000, -0.0029169300000000, -0.0031723000000000 ] - [ 0.0000000000000000, 0.0025893900000000, -0.0055940900000000 ] - [ 0.0000000000000000, 0.0042097300000000, -0.0046853200000000 ] - [ 0.0000000000000000, 0.0126075800000000, 0.0168768100000000 ] - [ 0.0000000000000000, 0.0057837000000000, 0.0044192200000000 ] - [ 0.0000000000000000, -0.0140994100000000, -0.0085934400000000 ] - [ 0.0000000000000000, -0.0053839600000000, 0.0042128100000000 ] - [ 0.0069895400000000, -0.0137017600000000, -0.0068138100000000 ] - [ -0.0069895400000000, -0.0137017600000000, -0.0068138100000000 ] - [ 0.0006241900000000, 0.0057259300000000, -0.0034851700000000 ] - [ -0.0006241900000000, 0.0057259300000000, -0.0034851700000000 ] - [ -0.0021086000000000, 0.0009314900000000, 0.0022719200000000 ] - [ 0.0021086000000000, 0.0009314900000000, 0.0022719200000000 ] - [ -0.0011764100000000, -0.0009314200000000, 0.0065469300000000 ] - [ 0.0011764100000000, -0.0009314200000000, 0.0065469300000000 ] - [ 0.0000000000000000, 0.0065175900000000, 0.0026606700000000 ] - [ 0.0000000000000000, -0.0007444400000000, 0.0006330300000000 ] - [ -0.0029265300000000, 0.0063263700000000, -0.0023596600000000 ] - [ -0.0044151700000000, 0.0056587100000000, -0.0051078000000000 ] - [ 0.0000000000000000, 0.0012281600000000, 0.0032523100000000 ] - [ 0.0000000000000000, 0.0003224200000000, 0.0000090000000000 ] - [ 0.0620741900000000, -0.0832557900000000, -0.0342808300000000 ] - [ -0.0022043800000000, 0.0048062500000000, 0.0049301900000000 ] - [ 0.0029265300000000, 0.0063263700000000, -0.0023596600000000 ] - [ 0.0044151700000000, 0.0056587100000000, -0.0051078000000000 ] - [ 0.0000000000000000, -0.0096522400000000, 0.0003362400000000 ] - [ 0.0000000000000000, 0.0004150700000000, 0.0007909500000000 ] - [ -0.0002780000000000, -0.0059324100000000, -0.0133565200000000 ] - [ -0.0047179000000000, -0.0058988600000000, -0.0052935200000000 ] - [ 0.0000000000000000, -0.0005889000000000, -0.0038578200000000 ] - [ 0.0000000000000000, 0.0000015100000000, 0.0004501500000000 ] - [ 0.0000000000000000, 0.0033094300000000, 0.0000284400000000 ] - [ 0.0000000000000000, 0.0017789900000000, -0.0004035900000000 ] - [ -0.0044700200000000, -0.0050594600000000, 0.0049099300000000 ] - [ -0.0040131500000000, -0.0054292800000000, 0.0052438000000000 ] - [ 0.0000000000000000, -0.0641596000000000, 0.0594707700000000 ] - [ 0.0000000000000000, -0.0003099700000000, -0.0011032100000000 ] - [ 0.0002780000000000, -0.0059324100000000, -0.0133565200000000 ] - [ 0.0047179000000000, -0.0058988600000000, -0.0052935200000000 ] - [ 0.0000000000000000, -0.2991598600000000, 0.0282451300000000 ] - [ 0.0000000000000000, -0.0027237800000000, -0.0004973500000000 ] - [ 0.0000000000000000, -0.0046151200000000, -0.0020229600000000 ] - [ 0.0000000000000000, -0.0006323600000000, -0.0002852800000000 ] - [ 0.0000000000000000, 0.0092664600000000, 0.0133193200000000 ] - [ 0.0000000000000000, -0.0000182700000000, 0.0005411100000000 ] - [ -0.0620741900000000, -0.0832557900000000, -0.0342808300000000 ] - [ 0.0022043800000000, 0.0048062500000000, 0.0049301900000000 ] - [ 0.0044700200000000, -0.0050594600000000, 0.0049099300000000 ] - [ 0.0040131500000000, -0.0054292800000000, 0.0052438000000000 ] - [ -0.0003038600000000, -0.0092871400000000, 0.0027673500000000 ] - [ 0.0003038600000000, -0.0092871400000000, 0.0027673500000000 ] - [ -0.0004645200000000, -0.0036567000000000, 0.0004139900000000 ] - [ 0.0004645200000000, -0.0036567000000000, 0.0004139900000000 ] - [ -0.0024321600000000, 0.0049828700000000, -0.0064340400000000 ] - [ -0.0046426800000000, 0.0053191000000000, -0.0057747600000000 ] - [ -0.0004921900000000, -0.0002015200000000, -0.0013641600000000 ] - [ 0.0004921900000000, -0.0002015200000000, -0.0013641600000000 ] - [ -0.0146474100000000, 0.0105643200000000, 0.0056295800000000 ] - [ -0.0013683500000000, 0.0063974200000000, 0.0051523100000000 ] - [ 0.0024321600000000, 0.0049828700000000, -0.0064340400000000 ] - [ 0.0046426800000000, 0.0053191000000000, -0.0057747600000000 ] - [ 0.0000265600000000, 0.0044659700000000, 0.0001037500000000 ] - [ -0.0000265600000000, 0.0044659700000000, 0.0001037500000000 ] - [ -0.0009063900000000, -0.0029994300000000, -0.0027335600000000 ] - [ -0.0053759900000000, -0.0044958000000000, -0.0038002100000000 ] - [ 0.0003734400000000, 0.0005046300000000, 0.0016499200000000 ] - [ -0.0003734400000000, 0.0005046300000000, 0.0016499200000000 ] - [ -0.0000671800000000, 0.0003573400000000, -0.0008746700000000 ] - [ 0.0000671800000000, 0.0003573400000000, -0.0008746700000000 ] - [ -0.0045536100000000, -0.0058284000000000, 0.0051393000000000 ] - [ -0.0036722300000000, -0.0056387800000000, 0.0051177000000000 ] - [ -0.0014235900000000, 0.0013058000000000, 0.0006596400000000 ] - [ 0.0014235900000000, 0.0013058000000000, 0.0006596400000000 ] - [ 0.0009063900000000, -0.0029994300000000, -0.0027335600000000 ] - [ 0.0053759900000000, -0.0044958000000000, -0.0038002100000000 ] - [ -0.0002638600000000, 0.0060820800000000, -0.0012628500000000 ] - [ 0.0002638600000000, 0.0060820800000000, -0.0012628500000000 ] - [ -0.0000715500000000, 0.0015697000000000, 0.0006527900000000 ] - [ 0.0000715500000000, 0.0015697000000000, 0.0006527900000000 ] - [ 0.0012291400000000, -0.0023635800000000, -0.0027088900000000 ] - [ -0.0012291400000000, -0.0023635800000000, -0.0027088900000000 ] - [ 0.0146474100000000, 0.0105643200000000, 0.0056295800000000 ] - [ 0.0013683500000000, 0.0063974200000000, 0.0051523100000000 ] - [ 0.0045536100000000, -0.0058284000000000, 0.0051393000000000 ] - [ 0.0036722300000000, -0.0056387800000000, 0.0051177000000000 ] - [ 0.0000000000000000, 0.0265729800000000, -0.0087455500000000 ] - [ 0.0000000000000000, 0.0014815100000000, -0.0005999000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0214240100000000, 0.0810403500000000 ] - [ 0.0000000000000000, -0.0032517100000000, 0.0006021900000000 ] - [ 0.0000000000000000, 0.0117699900000000, 0.0112464700000000 ] - [ 0.0000000000000000, 0.0034620400000000, 0.0004204800000000 ] - [ 0.0000000000000000, 0.0346568600000000, 0.0460033300000000 ] - [ 0.0000000000000000, 0.0035003100000000, 0.0038845100000000 ] - [ 0.0000000000000000, -0.0088049500000000, -0.0113099800000000 ] - [ 0.0000000000000000, -0.0030355700000000, -0.0041377100000000 ] - [ -0.0043092800000000, -0.0013545200000000, 0.0007008600000000 ] - [ 0.0043092800000000, -0.0013545200000000, 0.0007008600000000 ] - [ -0.0048936300000000, 0.0013331500000000, 0.0057756100000000 ] - [ 0.0048936300000000, 0.0013331500000000, 0.0057756100000000 ] - [ 0.0031261300000000, -0.0004225600000000, 0.0056392000000000 ] - [ -0.0031261300000000, -0.0004225600000000, 0.0056392000000000 ] - [ 0.0212902100000000, -0.0016140400000000, -0.0089263100000000 ] - [ -0.0212902100000000, -0.0016140400000000, -0.0089263100000000 ] - [ 0.0000000000000000, 0.0133235500000000, -0.6658342200000000 ] - [ 0.0000000000000000, -0.0057819400000000, -0.0090739800000000 ] - [ 0.0000000000000000, 0.0033608500000000, 0.0088028200000000 ] - [ 0.0000000000000000, 0.0042641700000000, -0.0007738700000000 ] - [ 0.0000000000000000, -0.0078312700000000, 0.0149701000000000 ] - [ 0.0000000000000000, 0.0045296200000000, 0.0072382400000000 ] - [ 0.0000000000000000, -0.0175495500000000, -0.0023928300000000 ] - [ 0.0000000000000000, -0.0047366400000000, 0.0014863500000000 ] - [ 0.0009875000000000, -0.0021341400000000, -0.0102571400000000 ] - [ -0.0009875000000000, -0.0021341400000000, -0.0102571400000000 ] - [ -0.0019266600000000, 0.0054639900000000, 0.0014453300000000 ] - [ 0.0019266600000000, 0.0054639900000000, 0.0014453300000000 ] - [ 0.0038106800000000, 0.0066767800000000, 0.0111564000000000 ] - [ -0.0038106800000000, 0.0066767800000000, 0.0111564000000000 ] - [ -0.0127295200000000, -0.0024010100000000, -0.0020132700000000 ] - [ 0.0127295200000000, -0.0024010100000000, -0.0020132700000000 ] - [ 0.0000000000000000, 0.0150222500000000, 0.0014967200000000 ] - [ 0.0000000000000000, -0.0008308000000000, 0.0012325400000000 ] - [ -0.0063629600000000, 0.0072108600000000, -0.0051288200000000 ] - [ -0.0030911200000000, 0.0053115800000000, -0.0046209700000000 ] - [ 0.0000000000000000, -0.0025416400000000, -0.0136675900000000 ] - [ 0.0000000000000000, -0.0002841500000000, -0.0033399500000000 ] - [ -0.0726347500000000, 0.0454690000000000, 0.1015168600000000 ] - [ -0.0067807500000000, 0.0063091700000000, 0.0066395500000000 ] - [ 0.0063629600000000, 0.0072108600000000, -0.0051288200000000 ] - [ 0.0030911200000000, 0.0053115800000000, -0.0046209700000000 ] - [ 0.0000000000000000, 0.0091180200000000, -0.0072356700000000 ] - [ 0.0000000000000000, 0.0017915700000000, -0.0001854800000000 ] - [ -0.0028562100000000, -0.0032502000000000, -0.0066319000000000 ] - [ -0.0050856900000000, -0.0055449900000000, -0.0058441600000000 ] - [ 0.0000000000000000, 0.0038369300000000, -0.0100086500000000 ] - [ 0.0000000000000000, 0.0006057000000000, -0.0021051100000000 ] - [ 0.0000000000000000, 0.0003432900000000, -0.0036633400000000 ] - [ 0.0000000000000000, 0.0012251000000000, -0.0013204400000000 ] - [ -0.0057179100000000, -0.0024733400000000, -0.0020455300000000 ] - [ -0.0029417900000000, -0.0050845500000000, 0.0041091700000000 ] - [ 0.0000000000000000, -0.0614055900000000, 0.3230715300000000 ] - [ 0.0000000000000000, -0.0005512300000000, 0.0029798600000000 ] - [ 0.0028562100000000, -0.0032502000000000, -0.0066319000000000 ] - [ 0.0050856900000000, -0.0055449900000000, -0.0058441600000000 ] - [ 0.0000000000000000, -0.0444103600000000, 0.0575213900000000 ] - [ 0.0000000000000000, -0.0010036500000000, 0.0003612500000000 ] - [ 0.0000000000000000, -0.0184244700000000, -0.0130252900000000 ] - [ 0.0000000000000000, -0.0007064200000000, -0.0004893400000000 ] - [ 0.0000000000000000, 0.0040430100000000, 0.0105766300000000 ] - [ 0.0000000000000000, 0.0002561400000000, 0.0029592300000000 ] - [ 0.0726347500000000, 0.0454690000000000, 0.1015168600000000 ] - [ 0.0067807500000000, 0.0063091700000000, 0.0066395500000000 ] - [ 0.0057179100000000, -0.0024733400000000, -0.0020455300000000 ] - [ 0.0029417900000000, -0.0050845500000000, 0.0041091700000000 ] - [ -0.0026772500000000, 0.0054000700000000, -0.0024100700000000 ] - [ 0.0026772500000000, 0.0054000700000000, -0.0024100700000000 ] - [ 0.0025125600000000, -0.0033174400000000, 0.0011103800000000 ] - [ -0.0025125600000000, -0.0033174400000000, 0.0011103800000000 ] - [ 0.0087187700000000, 0.0049851300000000, -0.0080996800000000 ] - [ -0.0080961100000000, 0.0059924100000000, -0.0049252800000000 ] - [ 0.0000326900000000, -0.0006944700000000, -0.0052508200000000 ] - [ -0.0000326900000000, -0.0006944700000000, -0.0052508200000000 ] - [ -0.0055981100000000, 0.0057750600000000, 0.0070906100000000 ] - [ -0.0034254800000000, 0.0054044600000000, 0.0063892400000000 ] - [ -0.0087187700000000, 0.0049851300000000, -0.0080996800000000 ] - [ 0.0080961100000000, 0.0059924100000000, -0.0049252800000000 ] - [ -0.0007670100000000, 0.0008244700000000, -0.0006400900000000 ] - [ 0.0007670100000000, 0.0008244700000000, -0.0006400900000000 ] - [ -0.0093885200000000, -0.0077674900000000, -0.0086365300000000 ] - [ -0.0019639500000000, -0.0064053000000000, -0.0072967900000000 ] - [ -0.0004188700000000, 0.0009893100000000, -0.0057682600000000 ] - [ 0.0004188700000000, 0.0009893100000000, -0.0057682600000000 ] - [ 0.0006811000000000, 0.0001333700000000, -0.0024219600000000 ] - [ -0.0006811000000000, 0.0001333700000000, -0.0024219600000000 ] - [ -0.0014482100000000, -0.0053628700000000, 0.0030910500000000 ] - [ -0.0049519500000000, -0.0055114600000000, 0.0039219300000000 ] - [ 0.0003382000000000, -0.0014658000000000, 0.0044853100000000 ] - [ -0.0003382000000000, -0.0014658000000000, 0.0044853100000000 ] - [ 0.0093885200000000, -0.0077674900000000, -0.0086365300000000 ] - [ 0.0019639500000000, -0.0064053000000000, -0.0072967900000000 ] - [ -0.0007555100000000, -0.0053989200000000, 0.0019623500000000 ] - [ 0.0007555100000000, -0.0053989200000000, 0.0019623500000000 ] - [ 0.0009009800000000, 0.0005631600000000, -0.0004243800000000 ] - [ -0.0009009800000000, 0.0005631600000000, -0.0004243800000000 ] - [ 0.0030799100000000, 0.0016815500000000, 0.0106644100000000 ] - [ -0.0030799100000000, 0.0016815500000000, 0.0106644100000000 ] - [ 0.0055981100000000, 0.0057750600000000, 0.0070906100000000 ] - [ 0.0034254800000000, 0.0054044600000000, 0.0063892400000000 ] - [ 0.0014482100000000, -0.0053628700000000, 0.0030910500000000 ] - [ 0.0049519500000000, -0.0055114600000000, 0.0039219300000000 ] - [ 0.0000000000000000, -0.0105021800000000, 0.0036343300000000 ] - [ 0.0000000000000000, -0.0006740700000000, 0.0003224800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0152087400000000, -0.0770449700000000 ] - [ 0.0000000000000000, -0.0028566200000000, 0.0031694200000000 ] - [ 0.0000000000000000, -0.0056709400000000, -0.0150588300000000 ] - [ 0.0000000000000000, 0.0026462900000000, -0.0041988800000000 ] - [ 0.0000000000000000, -0.0290584300000000, -0.0426027700000000 ] - [ 0.0000000000000000, 0.0026082900000000, -0.0000985900000000 ] - [ 0.0000000000000000, 0.0026931200000000, 0.0075904300000000 ] - [ 0.0000000000000000, -0.0030704800000000, 0.0003636200000000 ] - [ 0.0043082400000000, -0.0047467800000000, 0.0030694500000000 ] - [ -0.0043082400000000, -0.0047467800000000, 0.0030694500000000 ] - [ 0.0048981200000000, 0.0047718400000000, -0.0095599800000000 ] - [ -0.0048981200000000, 0.0047718400000000, -0.0095599800000000 ] - [ -0.0031506900000000, 0.0065278000000000, -0.0018449200000000 ] - [ 0.0031506900000000, 0.0065278000000000, -0.0018449200000000 ] - [ -0.0213081600000000, -0.0045183500000000, 0.0051829200000000 ] - [ 0.0213081600000000, -0.0045183500000000, 0.0051829200000000 ] - [ 0.0000000000000000, -0.0113197700000000, 0.6340323400000000 ] - [ 0.0000000000000000, -0.0035842200000000, 0.0005316700000000 ] - [ 0.0000000000000000, 0.0060078000000000, -0.0173899700000000 ] - [ 0.0000000000000000, 0.0050978800000000, -0.0077614700000000 ] - [ 0.0000000000000000, 0.0173859900000000, -0.0064700300000000 ] - [ 0.0000000000000000, 0.0048299300000000, 0.0012991200000000 ] - [ 0.0000000000000000, 0.0082011000000000, 0.0109280400000000 ] - [ 0.0000000000000000, -0.0046245400000000, 0.0070461700000000 ] - [ -0.0009831100000000, -0.0072161100000000, 0.0017188400000000 ] - [ 0.0009831100000000, -0.0072161100000000, 0.0017188400000000 ] - [ 0.0019225500000000, 0.0038976400000000, -0.0099881400000000 ] - [ -0.0019225500000000, 0.0038976400000000, -0.0099881400000000 ] - [ -0.0038369900000000, 0.0026806900000000, -0.0026253300000000 ] - [ 0.0038369900000000, 0.0026806900000000, -0.0026253300000000 ] - [ 0.0127178400000000, -0.0069645900000000, 0.0105601700000000 ] - [ -0.0127178400000000, -0.0069645900000000, 0.0105601700000000 ] - [ 0.0000000000000000, -0.0177202400000000, -0.0003918000000000 ] - [ 0.0000000000000000, -0.0018448300000000, -0.0001084700000000 ] - [ -0.0017788700000000, 0.0038336600000000, -0.0052251600000000 ] - [ -0.0050523200000000, 0.0057394500000000, -0.0057344700000000 ] - [ 0.0000000000000000, 0.0028763300000000, 0.0128035200000000 ] - [ 0.0000000000000000, 0.0006022800000000, 0.0024238700000000 ] - [ 0.0672930500000000, -0.0360277000000000, -0.0917260100000000 ] - [ -0.0013735600000000, 0.0047441700000000, 0.0037171800000000 ] - [ 0.0017788700000000, 0.0038336600000000, -0.0052251600000000 ] - [ 0.0050523200000000, 0.0057394500000000, -0.0057344700000000 ] - [ 0.0000000000000000, -0.0065123700000000, 0.0084523200000000 ] - [ 0.0000000000000000, 0.0008854000000000, 0.0013076200000000 ] - [ -0.0053137000000000, -0.0078396500000000, -0.0037419000000000 ] - [ -0.0030564600000000, -0.0055056800000000, -0.0045129200000000 ] - [ 0.0000000000000000, -0.0035582800000000, 0.0109696500000000 ] - [ 0.0000000000000000, -0.0002860900000000, 0.0030202500000000 ] - [ 0.0000000000000000, 0.0023293800000000, 0.0025484300000000 ] - [ 0.0000000000000000, 0.0014494700000000, 0.0001968600000000 ] - [ -0.0024175900000000, -0.0085930700000000, 0.0124328700000000 ] - [ -0.0052017200000000, -0.0059671000000000, 0.0062473400000000 ] - [ 0.0000000000000000, 0.0549995700000000, -0.3004519400000000 ] - [ 0.0000000000000000, 0.0002320900000000, -0.0038905100000000 ] - [ 0.0053137000000000, -0.0078396500000000, -0.0037419000000000 ] - [ 0.0030564600000000, -0.0055056800000000, -0.0045129200000000 ] - [ 0.0000000000000000, 0.0401884500000000, -0.0577580700000000 ] - [ 0.0000000000000000, -0.0016678000000000, -0.0014838900000000 ] - [ 0.0000000000000000, 0.0185009400000000, 0.0130424700000000 ] - [ 0.0000000000000000, 0.0007072700000000, 0.0004902200000000 ] - [ 0.0000000000000000, -0.0043666000000000, -0.0096673100000000 ] - [ 0.0000000000000000, -0.0005745200000000, -0.0020427100000000 ] - [ -0.0672930500000000, -0.0360277000000000, -0.0917260100000000 ] - [ 0.0013735600000000, 0.0047441700000000, 0.0037171800000000 ] - [ 0.0024175900000000, -0.0085930700000000, 0.0124328700000000 ] - [ 0.0052017200000000, -0.0059671000000000, 0.0062473400000000 ] - [ 0.0026873300000000, -0.0053720200000000, 0.0023861500000000 ] - [ -0.0026873300000000, -0.0053720200000000, 0.0023861500000000 ] - [ -0.0025091300000000, 0.0006427100000000, 0.0000114800000000 ] - [ 0.0025091300000000, 0.0006427100000000, 0.0000114800000000 ] - [ -0.0168744800000000, 0.0060734900000000, -0.0022708500000000 ] - [ -0.0000463300000000, 0.0050604200000000, -0.0054320700000000 ] - [ -0.0000287400000000, 0.0010127600000000, 0.0043387600000000 ] - [ 0.0000287400000000, 0.0010127600000000, 0.0043387600000000 ] - [ -0.0025504300000000, 0.0052756400000000, 0.0032601100000000 ] - [ -0.0047161900000000, 0.0056427800000000, 0.0039633600000000 ] - [ 0.0168744800000000, 0.0060734900000000, -0.0022708500000000 ] - [ 0.0000463300000000, 0.0050604200000000, -0.0054320700000000 ] - [ 0.0007726600000000, 0.0018547800000000, 0.0017625100000000 ] - [ -0.0007726600000000, 0.0018547800000000, 0.0017625100000000 ] - [ 0.0012883700000000, -0.0032717100000000, -0.0017240400000000 ] - [ -0.0061903700000000, -0.0046502100000000, -0.0030675900000000 ] - [ 0.0004232400000000, -0.0006699600000000, 0.0066880500000000 ] - [ -0.0004232400000000, -0.0006699600000000, 0.0066880500000000 ] - [ -0.0006795600000000, 0.0025440600000000, 0.0013006700000000 ] - [ 0.0006795600000000, 0.0025440600000000, 0.0013006700000000 ] - [ -0.0066946800000000, -0.0056896700000000, 0.0072689800000000 ] - [ -0.0031951000000000, -0.0055413000000000, 0.0064363300000000 ] - [ -0.0003384100000000, 0.0011430100000000, -0.0053949300000000 ] - [ 0.0003384100000000, 0.0011430100000000, -0.0053949300000000 ] - [ -0.0012883700000000, -0.0032717100000000, -0.0017240400000000 ] - [ 0.0061903700000000, -0.0046502100000000, -0.0030675900000000 ] - [ 0.0007527300000000, 0.0027087300000000, -0.0030825400000000 ] - [ -0.0007527300000000, 0.0027087300000000, -0.0030825400000000 ] - [ -0.0009012200000000, -0.0005635500000000, 0.0004253900000000 ] - [ 0.0009012200000000, -0.0005635500000000, 0.0004253900000000 ] - [ -0.0030694800000000, -0.0019973700000000, -0.0097405000000000 ] - [ 0.0030694800000000, -0.0019973700000000, -0.0097405000000000 ] - [ 0.0025504300000000, 0.0052756400000000, 0.0032601100000000 ] - [ 0.0047161900000000, 0.0056427800000000, 0.0039633600000000 ] - [ 0.0066946800000000, -0.0056896700000000, 0.0072689800000000 ] - [ 0.0031951000000000, -0.0055413000000000, 0.0064363300000000 ] - [ 0.0000000000000000, 0.0105540400000000, -0.0036704700000000 ] - [ 0.0000000000000000, 0.0006737200000000, -0.0003237300000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0078255100000000, -0.0032323500000000, 0.0018368800000000 ] - [ -0.0022684400000000, -0.0030522800000000, 0.0018894500000000 ] - [ 0.0074563500000000, 0.0030490900000000, -0.0018797800000000 ] - [ -0.0020693100000000, 0.0030524100000000, -0.0018894700000000 ] - [ 0.0010774600000000, 0.0030565900000000, 0.0018849000000000 ] - [ -0.0009602200000000, 0.0030527600000000, 0.0018876500000000 ] - [ 0.0015145500000000, -0.0030564600000000, -0.0019214600000000 ] - [ -0.0013738300000000, -0.0030523600000000, -0.0018875200000000 ] - [ -0.0070031900000000, -0.0050073500000000, 0.0026556400000000 ] - [ -0.0069851200000000, -0.0010790000000000, 0.0011206300000000 ] - [ -0.0017971200000000, 0.0048602300000000, 0.0004415900000000 ] - [ -0.0018037300000000, 0.0012358400000000, -0.0042311700000000 ] - [ -0.0000270200000000, 0.0029784300000000, 0.0019373600000000 ] - [ -0.0000211000000000, 0.0031234200000000, 0.0018382200000000 ] - [ -0.0002555200000000, -0.0025180400000000, -0.0031024800000000 ] - [ -0.0002535200000000, -0.0035887600000000, -0.0006678800000000 ] - [ 0.0012917300000000, -0.0046933600000000, -0.0042637300000000 ] - [ -0.0008499000000000, -0.0046838300000000, -0.0042663700000000 ] - [ 0.0054337500000000, 0.0046933100000000, -0.0042715600000000 ] - [ -0.0014585900000000, 0.0046833000000000, -0.0042686400000000 ] - [ 0.0007643100000000, 0.0046812800000000, 0.0042659800000000 ] - [ -0.0006744700000000, 0.0046823100000000, 0.0042659900000000 ] - [ 0.0527925900000000, -0.0036083100000000, 0.0044034200000000 ] - [ -0.0019875200000000, -0.0046826900000000, 0.0042682500000000 ] - [ -0.0003389000000000, -0.0051448400000000, -0.0067731400000000 ] - [ -0.0003318700000000, -0.0042133100000000, -0.0017504900000000 ] - [ -0.0006557900000000, 0.0046548800000000, -0.0034985000000000 ] - [ -0.0006499800000000, 0.0047071800000000, -0.0050380300000000 ] - [ -0.0000245100000000, 0.0047515000000000, 0.0049459500000000 ] - [ -0.0000216200000000, 0.0046160900000000, 0.0035841800000000 ] - [ -0.0017334900000000, -0.0049577300000000, 0.0035166000000000 ] - [ -0.0017400600000000, -0.0044174800000000, 0.0050234100000000 ] - [ -0.0478216300000000, -0.0020621900000000, 0.0003511700000000 ] - [ 0.0005369100000000, -0.0013399000000000, 0.0005608100000000 ] - [ -0.0018966200000000, -0.0209209700000000, 0.0018697300000000 ] - [ -0.0021462000000000, 0.0053121200000000, -0.0050070900000000 ] - [ -0.0008536600000000, 0.0001579100000000, -0.0004509200000000 ] - [ 0.0002999800000000, 0.0001595600000000, -0.0004539100000000 ] - [ -0.0048155100000000, 0.0057433600000000, 0.0050721000000000 ] - [ -0.0034407500000000, 0.0054331000000000, 0.0051739000000000 ] - [ 0.0062598200000000, 0.0317527900000000, -0.0121281500000000 ] - [ 0.0059952900000000, 0.0057389100000000, -0.0053500000000000 ] - [ -0.0002167800000000, 0.0013405700000000, 0.0005615600000000 ] - [ 0.0001840500000000, 0.0013389800000000, 0.0005620400000000 ] - [ -0.0045840800000000, -0.0056219800000000, -0.0052433400000000 ] - [ -0.0035516100000000, -0.0054507200000000, -0.0051340700000000 ] - [ -0.0002120800000000, 0.0001597500000000, 0.0004565000000000 ] - [ 0.0002530300000000, 0.0001596400000000, 0.0004566300000000 ] - [ -0.0014346600000000, 0.0013348400000000, -0.0005644200000000 ] - [ 0.0004140700000000, 0.0013381500000000, -0.0005615400000000 ] - [ -0.0059198700000000, -0.0045705400000000, 0.0078978300000000 ] - [ -0.0027842600000000, -0.0054279400000000, 0.0050035900000000 ] - [ -0.0012517100000000, -0.0001551400000000, -0.0004556800000000 ] - [ 0.0003323100000000, -0.0001598200000000, -0.0004574100000000 ] - [ 0.0035635200000000, -0.0054273400000000, -0.0051079900000000 ] - [ 0.0045901300000000, -0.0056007500000000, -0.0052208700000000 ] - [ -0.0002415500000000, -0.0013291000000000, -0.0005621400000000 ] - [ 0.0002409500000000, -0.0013393300000000, -0.0005619100000000 ] - [ -0.0002612700000000, -0.0000191800000000, -0.0000124100000000 ] - [ 0.0004164200000000, 0.0000001300000000, -0.0000000100000000 ] - [ -0.0119222000000000, -0.0001002500000000, 0.0004920400000000 ] - [ 0.0004683500000000, -0.0001598100000000, 0.0004546100000000 ] - [ 0.0033304200000000, 0.0053112600000000, 0.0052816500000000 ] - [ 0.0047019700000000, 0.0056181700000000, 0.0051813600000000 ] - [ 0.0022286900000000, -0.0064757500000000, 0.0024800100000000 ] - [ 0.0053590600000000, -0.0056242400000000, 0.0053528000000000 ] - [ 0.0000078100000000, -0.0001545700000000, 0.0001406700000000 ] - [ 0.0000066900000000, 0.0001571200000000, -0.0001420900000000 ] - [ 0.0005639300000000, -0.0006941400000000, 0.0008618200000000 ] - [ 0.0005642200000000, -0.0019775300000000, 0.0002606000000000 ] - [ -0.0039076200000000, 0.0039092600000000, -0.0055706700000000 ] - [ -0.0028742700000000, 0.0053316900000000, -0.0051016700000000 ] - [ 0.0001259400000000, 0.0000554900000000, -0.0011375200000000 ] - [ 0.0001242600000000, 0.0002642700000000, 0.0002289100000000 ] - [ -0.0046516200000000, 0.0058302200000000, 0.0057456100000000 ] - [ -0.0033892700000000, 0.0052464800000000, 0.0045776800000000 ] - [ 0.0042373500000000, 0.0071611700000000, -0.0047809400000000 ] - [ 0.0052675700000000, 0.0057207600000000, -0.0052550900000000 ] - [ 0.0000054200000000, 0.0013753700000000, 0.0004574100000000 ] - [ 0.0000041600000000, 0.0013008900000000, 0.0006667700000000 ] - [ -0.0044425400000000, -0.0055809000000000, -0.0052368600000000 ] - [ -0.0036816100000000, -0.0054625200000000, -0.0051066500000000 ] - [ 0.0000589000000000, 0.0002832600000000, -0.0003851600000000 ] - [ 0.0000580800000000, 0.0000351300000000, 0.0013024700000000 ] - [ 0.0001699600000000, 0.0011017600000000, -0.0008435300000000 ] - [ 0.0001687100000000, 0.0015804600000000, -0.0002780600000000 ] - [ -0.0042214400000000, -0.0050211200000000, 0.0040358600000000 ] - [ -0.0031534800000000, -0.0056840500000000, 0.0056434300000000 ] - [ 0.0006386400000000, -0.0000383800000000, 0.0012543300000000 ] - [ 0.0006385600000000, -0.0002860000000000, -0.0021720000000000 ] - [ 0.0036972900000000, -0.0054711700000000, -0.0051184300000000 ] - [ 0.0044628200000000, -0.0055898300000000, -0.0052487000000000 ] - [ 0.0002412100000000, -0.0015611200000000, 0.0001251000000000 ] - [ 0.0002415500000000, -0.0011209500000000, -0.0012513100000000 ] - [ 0.0013446700000000, -0.0009690600000000, -0.0014371500000000 ] - [ 0.0013508000000000, 0.0009588400000000, 0.0014419200000000 ] - [ 0.0003162400000000, -0.0001162900000000, 0.0013031800000000 ] - [ 0.0003174900000000, -0.0002013600000000, -0.0003960500000000 ] - [ 0.0034789300000000, 0.0052181700000000, 0.0046099400000000 ] - [ 0.0047564300000000, 0.0058041900000000, 0.0057765700000000 ] - [ 0.0039159600000000, -0.0060304100000000, 0.0063195200000000 ] - [ 0.0049923100000000, -0.0053684400000000, 0.0047128800000000 ] - [ -0.0003602900000000, -0.0000108500000000, 0.0000044700000000 ] - [ 0.0002342400000000, -0.0000006300000000, 0.0000004100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0245506800000000, 0.0072086800000000 ] - [ 0.0000000000000000, -0.0028454000000000, 0.0018403300000000 ] - [ 0.0000000000000000, -0.0138790200000000, 0.0106838200000000 ] - [ 0.0000000000000000, 0.0023768200000000, -0.0015949000000000 ] - [ 0.0000000000000000, 0.0058930100000000, 0.0001624900000000 ] - [ 0.0000000000000000, 0.0033261700000000, 0.0016619600000000 ] - [ 0.0000000000000000, -0.0076417000000000, -0.0201958300000000 ] - [ 0.0000000000000000, -0.0032441400000000, -0.0022492200000000 ] - [ -0.0144360100000000, -0.0035152000000000, 0.0044817000000000 ] - [ 0.0144360100000000, -0.0035152000000000, 0.0044817000000000 ] - [ 0.0061239700000000, 0.0063866900000000, -0.0041528900000000 ] - [ -0.0061239700000000, 0.0063866900000000, -0.0041528900000000 ] - [ -0.0008950800000000, 0.0022320500000000, 0.0010651000000000 ] - [ 0.0008950800000000, 0.0022320500000000, 0.0010651000000000 ] - [ 0.0014766000000000, -0.0023656400000000, -0.0001307600000000 ] - [ -0.0014766000000000, -0.0023656400000000, -0.0001307600000000 ] - [ 0.0000000000000000, -0.0125443900000000, 0.0121681700000000 ] - [ 0.0000000000000000, -0.0052795000000000, -0.0037596400000000 ] - [ 0.0000000000000000, 0.0157205600000000, -0.0120561400000000 ] - [ 0.0000000000000000, 0.0056072800000000, -0.0047232900000000 ] - [ 0.0000000000000000, 0.0027081600000000, 0.0032708800000000 ] - [ 0.0000000000000000, 0.0042405200000000, 0.0041555200000000 ] - [ 0.0000000000000000, 0.2931727100000000, 0.0445571300000000 ] - [ 0.0000000000000000, -0.0032946500000000, 0.0039390100000000 ] - [ -0.0024237200000000, -0.0023665000000000, -0.0062601600000000 ] - [ 0.0024237200000000, -0.0023665000000000, -0.0062601600000000 ] - [ -0.0010529800000000, 0.0015501900000000, -0.0037587700000000 ] - [ 0.0010529800000000, 0.0015501900000000, -0.0037587700000000 ] - [ 0.0002497300000000, 0.0056654800000000, 0.0030627800000000 ] - [ -0.0002497300000000, 0.0056654800000000, 0.0030627800000000 ] - [ 0.0078461700000000, -0.0121191700000000, 0.0083429300000000 ] - [ -0.0078461700000000, -0.0121191700000000, 0.0083429300000000 ] - [ 0.0000000000000000, -0.4487407500000000, -0.0645813900000000 ] - [ 0.0000000000000000, -0.0025774600000000, 0.0003630800000000 ] - [ -0.0264843700000000, 0.0415695000000000, -0.0174638900000000 ] - [ -0.0028018600000000, 0.0051661300000000, -0.0051502700000000 ] - [ 0.0000000000000000, -0.0008801300000000, 0.0034600900000000 ] - [ 0.0000000000000000, 0.0000726000000000, -0.0001525200000000 ] - [ -0.0025801600000000, 0.0055327300000000, 0.0017730000000000 ] - [ -0.0042496400000000, 0.0055747300000000, 0.0050066400000000 ] - [ 0.0264843700000000, 0.0415695000000000, -0.0174638900000000 ] - [ 0.0028018600000000, 0.0051661300000000, -0.0051502700000000 ] - [ 0.0000000000000000, 0.0025971800000000, 0.0005142900000000 ] - [ 0.0000000000000000, 0.0016611600000000, 0.0005315600000000 ] - [ -0.0045756600000000, -0.0044544200000000, -0.0038862000000000 ] - [ -0.0039062600000000, -0.0053707400000000, -0.0050772400000000 ] - [ 0.0000000000000000, 0.0008193100000000, 0.0000826400000000 ] - [ 0.0000000000000000, 0.0002453000000000, 0.0004546500000000 ] - [ 0.0000000000000000, -0.0051903000000000, -0.0026014400000000 ] - [ 0.0000000000000000, 0.0006668700000000, -0.0006649700000000 ] - [ -0.0005073000000000, -0.0091154100000000, 0.0133912700000000 ] - [ -0.0046637000000000, -0.0059296500000000, 0.0053888900000000 ] - [ 0.0000000000000000, 0.0089518900000000, -0.0196837100000000 ] - [ 0.0000000000000000, 0.0000037400000000, -0.0009256900000000 ] - [ 0.0045756600000000, -0.0044544200000000, -0.0038862000000000 ] - [ 0.0039062600000000, -0.0053707400000000, -0.0050772400000000 ] - [ 0.0000000000000000, 0.0076062900000000, -0.0038687900000000 ] - [ 0.0000000000000000, -0.0007193000000000, -0.0007372100000000 ] - [ 0.0000000000000000, 0.0342455000000000, 0.0147534200000000 ] - [ 0.0000000000000000, 0.0012560000000000, 0.0005289100000000 ] - [ 0.0000000000000000, 0.0281357600000000, 0.0349967100000000 ] - [ 0.0000000000000000, -0.0003219700000000, 0.0005941800000000 ] - [ 0.0025801600000000, 0.0055327300000000, 0.0017730000000000 ] - [ 0.0042496400000000, 0.0055747300000000, 0.0050066400000000 ] - [ 0.0005073000000000, -0.0091154100000000, 0.0133912700000000 ] - [ 0.0046637000000000, -0.0059296500000000, 0.0053888900000000 ] - [ -0.0000317200000000, 0.0013636100000000, -0.0005543500000000 ] - [ 0.0000317200000000, 0.0013636100000000, -0.0005543500000000 ] - [ -0.0006463800000000, 0.0046694700000000, 0.0008912300000000 ] - [ 0.0006463800000000, 0.0046694700000000, 0.0008912300000000 ] - [ -0.0176482300000000, 0.0090910100000000, -0.0062563100000000 ] - [ -0.0008326400000000, 0.0059951400000000, -0.0051289200000000 ] - [ 0.0002705800000000, 0.0006239900000000, -0.0006380400000000 ] - [ -0.0002705800000000, 0.0006239900000000, -0.0006380400000000 ] - [ -0.0016967000000000, 0.0053159600000000, 0.0064415000000000 ] - [ -0.0050731200000000, 0.0055785500000000, 0.0058423600000000 ] - [ 0.0176482300000000, 0.0090910100000000, -0.0062563100000000 ] - [ 0.0008326400000000, 0.0059951400000000, -0.0051289200000000 ] - [ 0.0000376000000000, 0.0004563500000000, 0.0010065400000000 ] - [ -0.0000376000000000, 0.0004563500000000, 0.0010065400000000 ] - [ -0.0041757000000000, -0.0058519600000000, -0.0049773900000000 ] - [ -0.0038641000000000, -0.0056682500000000, -0.0050109200000000 ] - [ -0.0003536900000000, -0.0002921800000000, 0.0017131900000000 ] - [ 0.0003536900000000, -0.0002921800000000, 0.0017131900000000 ] - [ -0.0002411800000000, 0.0036861000000000, 0.0000611000000000 ] - [ 0.0002411800000000, 0.0036861000000000, 0.0000611000000000 ] - [ -0.0025349000000000, -0.0035033400000000, 0.0033185700000000 ] - [ -0.0047139900000000, -0.0047003500000000, 0.0043696300000000 ] - [ 0.0014457700000000, -0.0008196600000000, 0.0010766800000000 ] - [ -0.0014457700000000, -0.0008196600000000, 0.0010766800000000 ] - [ 0.0041757000000000, -0.0058519600000000, -0.0049773900000000 ] - [ 0.0038641000000000, -0.0056682500000000, -0.0050109200000000 ] - [ 0.0002241100000000, -0.0034609600000000, -0.0000825400000000 ] - [ -0.0002241100000000, -0.0034609600000000, -0.0000825400000000 ] - [ 0.0002593000000000, -0.0064554700000000, -0.0027453300000000 ] - [ -0.0002593000000000, -0.0064554700000000, -0.0027453300000000 ] - [ -0.0014007400000000, 0.0005723300000000, -0.0017634600000000 ] - [ 0.0014007400000000, 0.0005723300000000, -0.0017634600000000 ] - [ 0.0016967000000000, 0.0053159600000000, 0.0064415000000000 ] - [ 0.0050731200000000, 0.0055785500000000, 0.0058423600000000 ] - [ 0.0025349000000000, -0.0035033400000000, 0.0033185700000000 ] - [ 0.0047139900000000, -0.0047003500000000, 0.0043696300000000 ] - [ 0.0000000000000000, -0.0061492100000000, 0.0031558600000000 ] - [ 0.0000000000000000, -0.0006318400000000, 0.0003200400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0278882200000000, -0.0025160200000000 ] - [ 0.0000000000000000, -0.0032638900000000, 0.0019348800000000 ] - [ 0.0000000000000000, 0.0198333000000000, -0.0145041700000000 ] - [ 0.0000000000000000, 0.0037307700000000, -0.0021812700000000 ] - [ 0.0000000000000000, 0.0002397000000000, 0.0036117400000000 ] - [ 0.0000000000000000, 0.0027850300000000, 0.0021131200000000 ] - [ 0.0000000000000000, 0.0014834300000000, 0.0163871200000000 ] - [ 0.0000000000000000, -0.0028685600000000, -0.0015290800000000 ] - [ 0.0144283900000000, -0.0026658600000000, -0.0006876700000000 ] - [ -0.0144283900000000, -0.0026658600000000, -0.0006876700000000 ] - [ -0.0061212500000000, -0.0002249800000000, 0.0003706700000000 ] - [ 0.0061212500000000, -0.0002249800000000, 0.0003706700000000 ] - [ 0.0008957700000000, 0.0038705100000000, 0.0027030200000000 ] - [ -0.0008957700000000, 0.0038705100000000, 0.0027030200000000 ] - [ -0.0014741400000000, -0.0037275900000000, -0.0036432100000000 ] - [ 0.0014741400000000, -0.0037275900000000, -0.0036432100000000 ] - [ 0.0000000000000000, 0.0031713800000000, -0.0205719400000000 ] - [ 0.0000000000000000, -0.0040854500000000, -0.0047718600000000 ] - [ 0.0000000000000000, -0.0062629500000000, 0.0035744900000000 ] - [ 0.0000000000000000, 0.0037555300000000, -0.0038161500000000 ] - [ 0.0000000000000000, 0.0066504100000000, 0.0052550500000000 ] - [ 0.0000000000000000, 0.0051197500000000, 0.0043775600000000 ] - [ 0.0000000000000000, -0.3267763400000000, -0.0401469600000000 ] - [ 0.0000000000000000, -0.0060662900000000, 0.0046020600000000 ] - [ 0.0024105000000000, -0.0070073700000000, -0.0022980700000000 ] - [ -0.0024105000000000, -0.0070073700000000, -0.0022980700000000 ] - [ 0.0010631200000000, 0.0078058900000000, -0.0047877900000000 ] - [ -0.0010631200000000, 0.0078058900000000, -0.0047877900000000 ] - [ -0.0002505500000000, 0.0036982300000000, 0.0054709300000000 ] - [ 0.0002505500000000, 0.0036982300000000, 0.0054709300000000 ] - [ -0.0077933100000000, 0.0027309800000000, 0.0002339200000000 ] - [ 0.0077933100000000, 0.0027309800000000, 0.0002339200000000 ] - [ 0.0000000000000000, 0.4685881300000000, 0.0691099000000000 ] - [ 0.0000000000000000, -0.0001053200000000, 0.0007569200000000 ] - [ 0.0186621300000000, -0.0309121100000000, 0.0072087500000000 ] - [ -0.0053401200000000, 0.0058856200000000, -0.0052078500000000 ] - [ 0.0000000000000000, 0.0011871900000000, -0.0043793200000000 ] - [ 0.0000000000000000, 0.0002442300000000, -0.0007611400000000 ] - [ -0.0055446000000000, 0.0055025400000000, 0.0085553600000000 ] - [ -0.0038928000000000, 0.0054738500000000, 0.0053475100000000 ] - [ -0.0186621300000000, -0.0309121100000000, 0.0072087500000000 ] - [ 0.0053401200000000, 0.0058856200000000, -0.0052078500000000 ] - [ 0.0000000000000000, 0.0000759900000000, 0.0006096800000000 ] - [ 0.0000000000000000, 0.0010144400000000, 0.0005915700000000 ] - [ -0.0035649400000000, -0.0065939400000000, -0.0064659000000000 ] - [ -0.0042354800000000, -0.0056795000000000, -0.0052762900000000 ] - [ 0.0000000000000000, -0.0004996700000000, 0.0008501500000000 ] - [ 0.0000000000000000, 0.0000718700000000, 0.0004663200000000 ] - [ 0.0000000000000000, 0.0078827600000000, 0.0014250400000000 ] - [ 0.0000000000000000, 0.0020087900000000, -0.0004572500000000 ] - [ -0.0076230700000000, -0.0020244800000000, -0.0030095500000000 ] - [ -0.0034788400000000, -0.0051249700000000, 0.0049683000000000 ] - [ 0.0000000000000000, -0.0092052200000000, 0.0185467400000000 ] - [ 0.0000000000000000, -0.0003223400000000, 0.0000021700000000 ] - [ 0.0035649400000000, -0.0065939400000000, -0.0064659000000000 ] - [ 0.0042354800000000, -0.0056795000000000, -0.0052762900000000 ] - [ 0.0000000000000000, -0.0102400700000000, 0.0027186700000000 ] - [ 0.0000000000000000, -0.0019556500000000, -0.0003864100000000 ] - [ 0.0000000000000000, -0.0340279200000000, -0.0146573800000000 ] - [ 0.0000000000000000, -0.0012533500000000, -0.0005270400000000 ] - [ 0.0000000000000000, -0.0286358400000000, -0.0344007300000000 ] - [ 0.0000000000000000, 0.0000027600000000, 0.0003190300000000 ] - [ 0.0055446000000000, 0.0055025400000000, 0.0085553600000000 ] - [ 0.0038928000000000, 0.0054738500000000, 0.0053475100000000 ] - [ 0.0076230700000000, -0.0020244800000000, -0.0030095500000000 ] - [ 0.0034788400000000, -0.0051249700000000, 0.0049683000000000 ] - [ 0.0000308900000000, -0.0013625100000000, 0.0005534000000000 ] - [ -0.0000308900000000, -0.0013625100000000, 0.0005534000000000 ] - [ 0.0006372500000000, -0.0073260500000000, 0.0002279900000000 ] - [ -0.0006372500000000, -0.0073260500000000, 0.0002279900000000 ] - [ 0.0093756900000000, 0.0019546600000000, -0.0041139300000000 ] - [ -0.0072822800000000, 0.0050516400000000, -0.0052250600000000 ] - [ -0.0002717400000000, -0.0003049400000000, -0.0002707700000000 ] - [ 0.0002717400000000, -0.0003049400000000, -0.0002707700000000 ] - [ -0.0064457400000000, 0.0057392400000000, 0.0039219500000000 ] - [ -0.0030748400000000, 0.0054748800000000, 0.0045193200000000 ] - [ -0.0093756900000000, 0.0019546600000000, -0.0041139300000000 ] - [ 0.0072822800000000, 0.0050516400000000, -0.0052250600000000 ] - [ -0.0000369700000000, 0.0022188400000000, 0.0001172400000000 ] - [ 0.0000369700000000, 0.0022188400000000, 0.0001172400000000 ] - [ -0.0039667300000000, -0.0052018400000000, -0.0053781200000000 ] - [ -0.0042791700000000, -0.0053845700000000, -0.0053439900000000 ] - [ 0.0003543300000000, 0.0006073400000000, -0.0007911400000000 ] - [ -0.0003543300000000, 0.0006073400000000, -0.0007911400000000 ] - [ 0.0002378000000000, -0.0010111200000000, -0.0011795700000000 ] - [ -0.0002378000000000, -0.0010111200000000, -0.0011795700000000 ] - [ -0.0056203700000000, -0.0075430100000000, 0.0070421700000000 ] - [ -0.0034253900000000, -0.0063482800000000, 0.0059856000000000 ] - [ -0.0014349600000000, 0.0005118200000000, -0.0019943000000000 ] - [ 0.0014349600000000, 0.0005118200000000, -0.0019943000000000 ] - [ 0.0039667300000000, -0.0052018400000000, -0.0053781200000000 ] - [ 0.0042791700000000, -0.0053845700000000, -0.0053439900000000 ] - [ -0.0002168200000000, 0.0007772200000000, -0.0010308000000000 ] - [ 0.0002168200000000, 0.0007772200000000, -0.0010308000000000 ] - [ -0.0002367000000000, 0.0064547500000000, 0.0027297600000000 ] - [ 0.0002367000000000, 0.0064547500000000, 0.0027297600000000 ] - [ 0.0013936500000000, -0.0008960700000000, 0.0026569100000000 ] - [ -0.0013936500000000, -0.0008960700000000, 0.0026569100000000 ] - [ 0.0064457400000000, 0.0057392400000000, 0.0039219500000000 ] - [ 0.0030748400000000, 0.0054748800000000, 0.0045193200000000 ] - [ 0.0056203700000000, -0.0075430100000000, 0.0070421700000000 ] - [ 0.0034253900000000, -0.0063482800000000, 0.0059856000000000 ] - [ 0.0000000000000000, 0.0061457700000000, -0.0031449400000000 ] - [ 0.0000000000000000, 0.0006282200000000, -0.0003181800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0085527700000000, 0.0136487400000000 ] - [ 0.0000000000000000, -0.0030403400000000, 0.0025366000000000 ] - [ 0.0000000000000000, 0.0042903000000000, -0.0032672200000000 ] - [ 0.0000000000000000, 0.0030397000000000, -0.0021335500000000 ] - [ 0.0000000000000000, 0.0048376000000000, -0.0028682500000000 ] - [ 0.0000000000000000, 0.0031631800000000, 0.0012081200000000 ] - [ 0.0000000000000000, -0.0060933000000000, -0.0166175200000000 ] - [ 0.0000000000000000, -0.0031140500000000, -0.0017847200000000 ] - [ 0.0008672200000000, -0.0030330800000000, 0.0043337200000000 ] - [ -0.0008672200000000, -0.0030330800000000, 0.0043337200000000 ] - [ 0.0036239300000000, 0.0028215800000000, -0.0025325500000000 ] - [ -0.0036239300000000, 0.0028215800000000, -0.0025325500000000 ] - [ -0.0010002600000000, 0.0027919300000000, 0.0000722500000000 ] - [ 0.0010002600000000, 0.0027919300000000, 0.0000722500000000 ] - [ -0.0012251800000000, -0.0023720100000000, -0.0020122000000000 ] - [ 0.0012251800000000, -0.0023720100000000, -0.0020122000000000 ] - [ 0.0000000000000000, -0.0067904700000000, -0.0033302400000000 ] - [ 0.0000000000000000, -0.0047543900000000, -0.0035994000000000 ] - [ 0.0000000000000000, 0.0044609100000000, -0.0121300800000000 ] - [ 0.0000000000000000, 0.0049124100000000, -0.0050153000000000 ] - [ 0.0000000000000000, 0.0040899000000000, 0.0011675600000000 ] - [ 0.0000000000000000, 0.0045231100000000, 0.0035113500000000 ] - [ 0.0000000000000000, 0.0268287200000000, 0.0622739300000000 ] - [ 0.0000000000000000, -0.0046158400000000, 0.0051901200000000 ] - [ -0.0025702300000000, -0.0045323100000000, -0.0037251200000000 ] - [ 0.0025702300000000, -0.0045323100000000, -0.0037251200000000 ] - [ 0.0006770500000000, 0.0042184200000000, -0.0054663300000000 ] - [ -0.0006770500000000, 0.0042184200000000, -0.0054663300000000 ] - [ -0.0002311000000000, 0.0049962400000000, 0.0024066100000000 ] - [ 0.0002311000000000, 0.0049962400000000, 0.0024066100000000 ] - [ 0.0014029900000000, -0.0053923000000000, 0.0067921600000000 ] - [ -0.0014029900000000, -0.0053923000000000, 0.0067921600000000 ] - [ 0.0000000000000000, -0.0686656200000000, -0.0698281700000000 ] - [ 0.0000000000000000, -0.0015369800000000, 0.0003081500000000 ] - [ 0.0008532400000000, -0.0027494100000000, -0.0139319000000000 ] - [ -0.0042931500000000, 0.0055824600000000, -0.0054896500000000 ] - [ 0.0000000000000000, 0.0008378500000000, 0.0040594000000000 ] - [ 0.0000000000000000, 0.0002354600000000, 0.0001893800000000 ] - [ -0.0045140800000000, 0.0057361500000000, 0.0053357600000000 ] - [ -0.0038353700000000, 0.0054847900000000, 0.0050667000000000 ] - [ -0.0008532400000000, -0.0027494100000000, -0.0139319000000000 ] - [ 0.0042931500000000, 0.0055824600000000, -0.0054896500000000 ] - [ 0.0000000000000000, 0.0013891100000000, 0.0013484900000000 ] - [ 0.0000000000000000, 0.0013686200000000, 0.0007324000000000 ] - [ -0.0044760200000000, -0.0047133100000000, -0.0034361900000000 ] - [ -0.0038322600000000, -0.0054096100000000, -0.0049151600000000 ] - [ 0.0000000000000000, -0.0002931400000000, 0.0029071900000000 ] - [ 0.0000000000000000, 0.0000870000000000, 0.0010356500000000 ] - [ 0.0000000000000000, -0.0006973400000000, 0.0023032500000000 ] - [ 0.0000000000000000, 0.0012332300000000, -0.0004443500000000 ] - [ -0.0016300200000000, -0.0038399700000000, 0.0096433900000000 ] - [ -0.0045334300000000, -0.0056303700000000, 0.0053333700000000 ] - [ 0.0000000000000000, -0.0015227200000000, -0.0055904200000000 ] - [ 0.0000000000000000, -0.0000440800000000, -0.0010955800000000 ] - [ 0.0044760200000000, -0.0047133100000000, -0.0034361900000000 ] - [ 0.0038322600000000, -0.0054096100000000, -0.0049151600000000 ] - [ 0.0000000000000000, 0.0019531100000000, -0.0005954300000000 ] - [ 0.0000000000000000, -0.0011632000000000, -0.0007167000000000 ] - [ 0.0000000000000000, 0.0054380600000000, 0.0031304800000000 ] - [ 0.0000000000000000, 0.0000947800000000, -0.0000016600000000 ] - [ 0.0000000000000000, 0.0371806700000000, 0.0248072400000000 ] - [ 0.0000000000000000, -0.0002675000000000, -0.0002022000000000 ] - [ 0.0045140800000000, 0.0057361500000000, 0.0053357600000000 ] - [ 0.0038353700000000, 0.0054847900000000, 0.0050667000000000 ] - [ 0.0016300200000000, -0.0038399700000000, 0.0096433900000000 ] - [ 0.0045334300000000, -0.0056303700000000, 0.0053333700000000 ] - [ 0.0001983600000000, 0.0000587800000000, 0.0001672800000000 ] - [ -0.0001983600000000, 0.0000587800000000, 0.0001672800000000 ] - [ -0.0003003100000000, -0.0010000200000000, 0.0000621400000000 ] - [ 0.0003003100000000, -0.0010000200000000, 0.0000621400000000 ] - [ -0.0070950400000000, 0.0061217500000000, -0.0065359600000000 ] - [ -0.0033645600000000, 0.0056941700000000, -0.0056573600000000 ] - [ -0.0000655300000000, 0.0004446500000000, 0.0007815200000000 ] - [ 0.0000655300000000, 0.0004446500000000, 0.0007815200000000 ] - [ -0.0016507700000000, 0.0054840200000000, 0.0057861300000000 ] - [ -0.0050060900000000, 0.0057301900000000, 0.0053521600000000 ] - [ 0.0070950400000000, 0.0061217500000000, -0.0065359600000000 ] - [ 0.0033645600000000, 0.0056941700000000, -0.0056573600000000 ] - [ 0.0001042300000000, 0.0008923500000000, 0.0011171500000000 ] - [ -0.0001042300000000, 0.0008923500000000, 0.0011171500000000 ] - [ -0.0035911400000000, -0.0054630500000000, -0.0044562300000000 ] - [ -0.0041554100000000, -0.0054770000000000, -0.0047049700000000 ] - [ -0.0002184600000000, -0.0001443900000000, 0.0019637700000000 ] - [ 0.0002184600000000, -0.0001443900000000, 0.0019637700000000 ] - [ -0.0002824300000000, 0.0019626700000000, -0.0002043700000000 ] - [ 0.0002824300000000, 0.0019626700000000, -0.0002043700000000 ] - [ -0.0048362000000000, -0.0055265700000000, 0.0054136000000000 ] - [ -0.0037551000000000, -0.0054311000000000, 0.0052827000000000 ] - [ 0.0008210300000000, 0.0002798000000000, -0.0019623100000000 ] - [ -0.0008210300000000, 0.0002798000000000, -0.0019623100000000 ] - [ 0.0035911400000000, -0.0054630500000000, -0.0044562300000000 ] - [ 0.0041554100000000, -0.0054770000000000, -0.0047049700000000 ] - [ 0.0006868500000000, -0.0018130700000000, -0.0003975800000000 ] - [ -0.0006868500000000, -0.0018130700000000, -0.0003975800000000 ] - [ -0.0005951600000000, -0.0009609100000000, -0.0006277700000000 ] - [ 0.0005951600000000, -0.0009609100000000, -0.0006277700000000 ] - [ 0.0000146100000000, -0.0004440400000000, -0.0011148300000000 ] - [ -0.0000146100000000, -0.0004440400000000, -0.0011148300000000 ] - [ 0.0016507700000000, 0.0054840200000000, 0.0057861300000000 ] - [ 0.0050060900000000, 0.0057301900000000, 0.0053521600000000 ] - [ 0.0048362000000000, -0.0055265700000000, 0.0054136000000000 ] - [ 0.0037551000000000, -0.0054311000000000, 0.0052827000000000 ] - [ 0.0000000000000000, -0.0043714700000000, 0.0031834400000000 ] - [ 0.0000000000000000, -0.0002808800000000, 0.0001994700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0146882700000000, -0.0099855700000000 ] - [ 0.0000000000000000, -0.0030673000000000, 0.0012416600000000 ] - [ 0.0000000000000000, 0.0018159200000000, -0.0004344200000000 ] - [ 0.0000000000000000, 0.0030685400000000, -0.0016430500000000 ] - [ 0.0000000000000000, 0.0012643100000000, 0.0066426800000000 ] - [ 0.0000000000000000, 0.0029444300000000, 0.0025712200000000 ] - [ 0.0000000000000000, -0.0000079600000000, 0.0128592100000000 ] - [ 0.0000000000000000, -0.0029922600000000, -0.0019975100000000 ] - [ -0.0009236400000000, -0.0030705800000000, -0.0005553400000000 ] - [ 0.0009236400000000, -0.0030705800000000, -0.0005553400000000 ] - [ -0.0036003500000000, 0.0032904100000000, -0.0012394400000000 ] - [ 0.0036003500000000, 0.0032904100000000, -0.0012394400000000 ] - [ 0.0010042900000000, 0.0033166900000000, 0.0037103700000000 ] - [ -0.0010042900000000, 0.0033166900000000, 0.0037103700000000 ] - [ 0.0012302600000000, -0.0037369100000000, -0.0017683500000000 ] - [ -0.0012302600000000, -0.0037369100000000, -0.0017683500000000 ] - [ 0.0000000000000000, -0.0025694600000000, -0.0052182900000000 ] - [ 0.0000000000000000, -0.0046084300000000, -0.0049400400000000 ] - [ 0.0000000000000000, 0.0049143900000000, 0.0035578300000000 ] - [ 0.0000000000000000, 0.0044518800000000, -0.0035206400000000 ] - [ 0.0000000000000000, 0.0052684700000000, 0.0073796200000000 ] - [ 0.0000000000000000, 0.0048379900000000, 0.0050280000000000 ] - [ 0.0000000000000000, -0.0347957000000000, -0.0530075300000000 ] - [ 0.0000000000000000, -0.0047421500000000, 0.0033426500000000 ] - [ 0.0025760900000000, -0.0048256700000000, -0.0048234900000000 ] - [ -0.0025760900000000, -0.0048256700000000, -0.0048234900000000 ] - [ -0.0006858400000000, 0.0051328400000000, -0.0030621000000000 ] - [ 0.0006858400000000, 0.0051328400000000, -0.0030621000000000 ] - [ 0.0002348600000000, 0.0043677600000000, 0.0061291500000000 ] - [ -0.0002348600000000, 0.0043677600000000, 0.0061291500000000 ] - [ -0.0013975600000000, -0.0039829000000000, 0.0017446800000000 ] - [ 0.0013975600000000, -0.0039829000000000, 0.0017446800000000 ] - [ 0.0000000000000000, 0.0649088800000000, 0.0706002700000000 ] - [ 0.0000000000000000, -0.0011405000000000, 0.0008155400000000 ] - [ -0.0090002600000000, 0.0138798600000000, 0.0035081700000000 ] - [ -0.0038455300000000, 0.0054679300000000, -0.0048664300000000 ] - [ 0.0000000000000000, -0.0005190000000000, -0.0049594200000000 ] - [ 0.0000000000000000, 0.0000831700000000, -0.0011045000000000 ] - [ -0.0036271200000000, 0.0053158500000000, 0.0050200300000000 ] - [ -0.0043090800000000, 0.0055666900000000, 0.0052896500000000 ] - [ 0.0090002600000000, 0.0138798600000000, 0.0035081700000000 ] - [ 0.0038455300000000, 0.0054679300000000, -0.0048664300000000 ] - [ 0.0000000000000000, 0.0012921000000000, -0.0002277500000000 ] - [ 0.0000000000000000, 0.0013073300000000, 0.0003910300000000 ] - [ -0.0036664000000000, -0.0063384500000000, -0.0069238500000000 ] - [ -0.0043117000000000, -0.0056411300000000, -0.0054411000000000 ] - [ 0.0000000000000000, 0.0006161000000000, -0.0020098900000000 ] - [ 0.0000000000000000, 0.0002334800000000, -0.0001241400000000 ] - [ 0.0000000000000000, 0.0033284600000000, -0.0033887500000000 ] - [ 0.0000000000000000, 0.0014397000000000, -0.0006811400000000 ] - [ -0.0064799400000000, -0.0071770800000000, 0.0007734900000000 ] - [ -0.0036112000000000, -0.0054215600000000, 0.0050217000000000 ] - [ 0.0000000000000000, 0.0012066800000000, 0.0046852400000000 ] - [ 0.0000000000000000, -0.0002753800000000, 0.0001819600000000 ] - [ 0.0036664000000000, -0.0063384500000000, -0.0069238500000000 ] - [ 0.0043117000000000, -0.0056411300000000, -0.0054411000000000 ] - [ 0.0000000000000000, -0.0046340100000000, -0.0005271300000000 ] - [ 0.0000000000000000, -0.0015117000000000, -0.0004068300000000 ] - [ 0.0000000000000000, -0.0054278700000000, -0.0031307100000000 ] - [ 0.0000000000000000, -0.0000925000000000, 0.0000019100000000 ] - [ 0.0000000000000000, -0.0380155500000000, -0.0241973900000000 ] - [ 0.0000000000000000, -0.0000509100000000, 0.0011192900000000 ] - [ 0.0036271200000000, 0.0053158500000000, 0.0050200300000000 ] - [ 0.0043090800000000, 0.0055666900000000, 0.0052896500000000 ] - [ 0.0064799400000000, -0.0071770800000000, 0.0007734900000000 ] - [ 0.0036112000000000, -0.0054215600000000, 0.0050217000000000 ] - [ -0.0001991500000000, -0.0000574000000000, -0.0001682300000000 ] - [ 0.0001991500000000, -0.0000574000000000, -0.0001682300000000 ] - [ 0.0003014300000000, -0.0016616500000000, 0.0010646100000000 ] - [ -0.0003014300000000, -0.0016616500000000, 0.0010646100000000 ] - [ -0.0010599400000000, 0.0049343300000000, -0.0038237400000000 ] - [ -0.0047762200000000, 0.0053596900000000, -0.0046999100000000 ] - [ 0.0000672200000000, -0.0001252000000000, -0.0017026000000000 ] - [ -0.0000672200000000, -0.0001252000000000, -0.0017026000000000 ] - [ -0.0064989400000000, 0.0055674200000000, 0.0045711700000000 ] - [ -0.0031358400000000, 0.0053208700000000, 0.0050056300000000 ] - [ 0.0010599400000000, 0.0049343300000000, -0.0038237400000000 ] - [ 0.0047762200000000, 0.0053596900000000, -0.0046999100000000 ] - [ -0.0001049500000000, 0.0017811400000000, 0.0000066400000000 ] - [ 0.0001049500000000, 0.0017811400000000, 0.0000066400000000 ] - [ -0.0045556800000000, -0.0055879900000000, -0.0058996200000000 ] - [ -0.0039862100000000, -0.0055735800000000, -0.0056503900000000 ] - [ 0.0002163400000000, 0.0004636900000000, -0.0010488300000000 ] - [ -0.0002163400000000, 0.0004636900000000, -0.0010488300000000 ] - [ 0.0002831000000000, 0.0007207200000000, -0.0009200700000000 ] - [ -0.0002831000000000, 0.0007207200000000, -0.0009200700000000 ] - [ -0.0032947600000000, -0.0055190400000000, 0.0049327500000000 ] - [ -0.0043928800000000, -0.0056178100000000, 0.0050694800000000 ] - [ -0.0008201000000000, -0.0006022800000000, 0.0010599100000000 ] - [ 0.0008201000000000, -0.0006022800000000, 0.0010599100000000 ] - [ 0.0045556800000000, -0.0055879900000000, -0.0058996200000000 ] - [ 0.0039862100000000, -0.0055735800000000, -0.0056503900000000 ] - [ -0.0006892100000000, -0.0008639800000000, -0.0007248600000000 ] - [ 0.0006892100000000, -0.0008639800000000, -0.0007248600000000 ] - [ 0.0005968900000000, 0.0009403900000000, 0.0006172000000000 ] - [ -0.0005968900000000, 0.0009403900000000, 0.0006172000000000 ] - [ -0.0000162600000000, 0.0001278900000000, 0.0020304600000000 ] - [ 0.0000162600000000, 0.0001278900000000, 0.0020304600000000 ] - [ 0.0064989400000000, 0.0055674200000000, 0.0045711700000000 ] - [ 0.0031358400000000, 0.0053208700000000, 0.0050056300000000 ] - [ 0.0032947600000000, -0.0055190400000000, 0.0049327500000000 ] - [ 0.0043928800000000, -0.0056178100000000, 0.0050694800000000 ] - [ 0.0000000000000000, 0.0043752800000000, -0.0031882300000000 ] - [ 0.0000000000000000, 0.0002799600000000, -0.0001987100000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0063845400000000, 0.0047362700000000, 0.0048053300000000 ] - [ -0.0056194600000000, -0.0033898600000000, 0.0023111900000000 ] - [ 0.0258216600000000, -0.0007319900000000, 0.0033675300000000 ] - [ -0.0088257200000000, 0.0039305400000000, -0.0039216800000000 ] - [ 0.0023763300000000, 0.0039316500000000, 0.0014842200000000 ] - [ -0.0023538500000000, 0.0029543100000000, 0.0014889000000000 ] - [ 0.0043890500000000, -0.0052644300000000, -0.0117108100000000 ] - [ -0.0039231700000000, -0.0029544300000000, -0.0005361500000000 ] - [ -0.0192726700000000, -0.0042589200000000, 0.0036862300000000 ] - [ 0.0259633300000000, -0.0085561900000000, 0.0026853500000000 ] - [ -0.0035188200000000, 0.0053671600000000, 0.0003822100000000 ] - [ 0.0030896600000000, -0.0055200300000000, -0.0077071300000000 ] - [ -0.0022476200000000, 0.0028003600000000, 0.0019405700000000 ] - [ 0.0022082500000000, 0.0032228700000000, 0.0003834500000000 ] - [ -0.0020866400000000, -0.0025386800000000, -0.0031993200000000 ] - [ 0.0020047700000000, -0.0037735500000000, 0.0005218400000000 ] - [ 0.0020942100000000, -0.0058401900000000, -0.0065801100000000 ] - [ -0.0019708700000000, -0.0043333500000000, -0.0032764900000000 ] - [ 0.0044325800000000, 0.0085217600000000, -0.0030241200000000 ] - [ -0.0040057600000000, 0.0040274900000000, -0.0052900700000000 ] - [ 0.0019281400000000, 0.0042797900000000, 0.0059384800000000 ] - [ -0.0020152600000000, 0.0047393300000000, 0.0031257000000000 ] - [ 0.1754116100000000, -0.0669556500000000, 0.0711674700000000 ] - [ -0.0087587300000000, -0.0065655300000000, 0.0069900300000000 ] - [ -0.0028591600000000, -0.0041106900000000, -0.0082857200000000 ] - [ 0.0023295800000000, -0.0063315400000000, 0.0085987500000000 ] - [ -0.0043732600000000, 0.0033758200000000, -0.0021511700000000 ] - [ -0.0000157200000000, 0.0078546800000000, -0.0096299200000000 ] - [ -0.0012603200000000, 0.0050833400000000, 0.0051455100000000 ] - [ 0.0012449600000000, 0.0041956200000000, 0.0016295200000000 ] - [ -0.0029787400000000, -0.0073744300000000, 0.0036206900000000 ] - [ 0.0021882300000000, 0.0059522400000000, 0.0057970000000000 ] - [ 0.0022828600000000, -0.0239727500000000, 0.0054737100000000 ] - [ 0.0019328700000000, -0.0000590400000000, 0.0003363900000000 ] - [ -0.3063546000000000, 0.0991203900000000, -0.1038961800000000 ] - [ 0.0042661700000000, 0.0045277200000000, -0.0046516200000000 ] - [ -0.0008300000000000, -0.0006617100000000, -0.0013505900000000 ] - [ 0.0007963800000000, 0.0003952700000000, 0.0003690800000000 ] - [ -0.0067170900000000, 0.0060928700000000, 0.0057834900000000 ] - [ -0.0021941700000000, 0.0051934400000000, 0.0048979200000000 ] - [ 0.0707935700000000, 0.0035313400000000, -0.0054684400000000 ] - [ 0.0189231400000000, 0.0083572600000000, -0.0069743400000000 ] - [ -0.0005110400000000, 0.0018495400000000, 0.0001522700000000 ] - [ 0.0005215700000000, 0.0011731900000000, 0.0008043900000000 ] - [ -0.0069753200000000, -0.0055683700000000, -0.0050916700000000 ] - [ -0.0020877000000000, -0.0052570700000000, -0.0048917600000000 ] - [ -0.0011706600000000, 0.0012675600000000, -0.0040832400000000 ] - [ 0.0009050400000000, -0.0000788100000000, 0.0016314700000000 ] - [ -0.0018300900000000, -0.0022611600000000, -0.0030173100000000 ] - [ 0.0012943500000000, 0.0019372500000000, -0.0000965300000000 ] - [ -0.0099943400000000, -0.0063023800000000, 0.0049833100000000 ] - [ -0.0006534900000000, -0.0051170200000000, 0.0049652600000000 ] - [ -0.0009372800000000, -0.0008760800000000, 0.0014107800000000 ] - [ 0.0007922100000000, -0.0000777400000000, -0.0012343200000000 ] - [ 0.0039385500000000, -0.0051440800000000, -0.0049373200000000 ] - [ 0.0051198200000000, -0.0057019600000000, -0.0050763500000000 ] - [ -0.0007418500000000, 0.0001524600000000, -0.0001131300000000 ] - [ 0.0006340800000000, -0.0015197600000000, -0.0008012200000000 ] - [ -0.0021866000000000, 0.0033877200000000, 0.0006518900000000 ] - [ 0.0013895900000000, -0.0007672100000000, -0.0001618900000000 ] - [ 0.0016762600000000, -0.0039347500000000, 0.0228620500000000 ] - [ 0.0018315300000000, -0.0002096900000000, -0.0013721100000000 ] - [ 0.0038246300000000, 0.0056624700000000, 0.0057364400000000 ] - [ 0.0050379100000000, 0.0055900000000000, 0.0049591800000000 ] - [ 0.0030874900000000, -0.0059942900000000, 0.0039027300000000 ] - [ 0.0073297800000000, -0.0055045400000000, 0.0059493200000000 ] - [ 0.0004144300000000, 0.0001254800000000, 0.0000922500000000 ] - [ -0.0003985800000000, -0.0001309300000000, -0.0001093200000000 ] - [ 0.0012038200000000, 0.0018735600000000, 0.0012656400000000 ] - [ 0.0001527500000000, -0.0149508800000000, -0.0024796900000000 ] - [ -0.0026361800000000, 0.0054920000000000, -0.0051484700000000 ] - [ -0.0026606200000000, 0.0040087300000000, -0.0052313500000000 ] - [ 0.0008746800000000, 0.0000827300000000, -0.0020162800000000 ] - [ -0.0000370900000000, 0.0005136000000000, 0.0042579800000000 ] - [ -0.0028709300000000, 0.0056658900000000, 0.0065090600000000 ] - [ -0.0028867800000000, 0.0049247900000000, 0.0023064100000000 ] - [ -0.0017225800000000, 0.0033211100000000, -0.0048400900000000 ] - [ 0.0073290700000000, 0.0063246100000000, -0.0054775600000000 ] - [ 0.0003943600000000, 0.0011305800000000, 0.0004777000000000 ] - [ -0.0003758300000000, 0.0014442000000000, 0.0010469100000000 ] - [ -0.0037558300000000, -0.0055685400000000, -0.0051749300000000 ] - [ -0.0037659900000000, -0.0053650200000000, -0.0048195100000000 ] - [ 0.0004494900000000, 0.0002552100000000, -0.0005896800000000 ] - [ -0.0004282900000000, -0.0002131600000000, 0.0035286000000000 ] - [ 0.0009275400000000, 0.0019843400000000, -0.0008809300000000 ] - [ -0.0001583500000000, -0.0002083600000000, 0.0002121300000000 ] - [ -0.0005954400000000, -0.0038619700000000, 0.0029720500000000 ] - [ -0.0006234000000000, -0.0087872900000000, 0.0114084300000000 ] - [ 0.0018184500000000, -0.0008457000000000, 0.0030213400000000 ] - [ 0.0020257500000000, 0.0030481300000000, -0.0151194200000000 ] - [ 0.0018600300000000, -0.0051529500000000, -0.0046613100000000 ] - [ 0.0056735000000000, -0.0057817400000000, -0.0053412400000000 ] - [ 0.0006904300000000, -0.0023381100000000, 0.0003725900000000 ] - [ -0.0005896100000000, 0.0010479600000000, -0.0029995300000000 ] - [ 0.0020797700000000, -0.0047243800000000, -0.0026371100000000 ] - [ 0.0030750900000000, 0.0204788900000000, 0.0104505300000000 ] - [ 0.0006910000000000, 0.0004078400000000, 0.0015796700000000 ] - [ -0.0005324300000000, -0.0023863200000000, -0.0027353200000000 ] - [ -0.0005711700000000, 0.0046369300000000, 0.0026359800000000 ] - [ 0.0067149500000000, 0.0060452000000000, 0.0062430200000000 ] - [ 0.0008975200000000, -0.0110453200000000, 0.0150146500000000 ] - [ 0.0084020500000000, -0.0052298400000000, 0.0040504800000000 ] - [ -0.0006453600000000, -0.0022196400000000, 0.0015955700000000 ] - [ 0.0006050900000000, 0.0002945500000000, -0.0001881700000000 ]- atom: 35 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0063432100000000, -0.0107809300000000, -0.0010123800000000 ] - [ 0.0055780500000000, -0.0027246700000000, 0.0014718500000000 ] - [ -0.0259757400000000, 0.0066142400000000, -0.0067139400000000 ] - [ 0.0087482000000000, 0.0021949200000000, 0.0001088800000000 ] - [ -0.0023574300000000, 0.0021915800000000, 0.0022955000000000 ] - [ 0.0023382300000000, 0.0031528700000000, 0.0022820900000000 ] - [ -0.0043575000000000, -0.0008719300000000, 0.0077950200000000 ] - [ 0.0038961600000000, -0.0031521200000000, -0.0032175000000000 ] - [ 0.0192769100000000, -0.0018534900000000, 0.0000797000000000 ] - [ -0.0237920200000000, 0.0020981700000000, 0.0012757000000000 ] - [ 0.0034560600000000, 0.0007320000000000, -0.0041620400000000 ] - [ -0.0030160000000000, 0.0115264300000000, 0.0038663500000000 ] - [ 0.0022115900000000, 0.0033078600000000, 0.0018340900000000 ] - [ -0.0021680500000000, 0.0028877500000000, 0.0033781300000000 ] - [ 0.0020510600000000, -0.0035686200000000, -0.0005796300000000 ] - [ -0.0019691200000000, -0.0023438500000000, -0.0042755800000000 ] - [ -0.0020793700000000, -0.0035437800000000, -0.0019973200000000 ] - [ 0.0019571200000000, -0.0050236300000000, -0.0052409100000000 ] - [ -0.0044117400000000, 0.0009454200000000, -0.0054833600000000 ] - [ 0.0039749700000000, 0.0053236100000000, -0.0032640200000000 ] - [ -0.0019172800000000, 0.0050769200000000, 0.0026397400000000 ] - [ 0.0020013200000000, 0.0046254100000000, 0.0053886000000000 ] - [ -0.1838693800000000, 0.0633057300000000, -0.0688391900000000 ] - [ 0.0086895800000000, -0.0028236700000000, 0.0015849500000000 ] - [ 0.0028164300000000, -0.0052546600000000, -0.0002374900000000 ] - [ -0.0022830000000000, -0.0030475800000000, -0.0169990300000000 ] - [ 0.0043199200000000, 0.0059840800000000, -0.0063802500000000 ] - [ 0.0000879600000000, 0.0015326200000000, 0.0010441400000000 ] - [ 0.0012388600000000, 0.0042827100000000, 0.0033901000000000 ] - [ -0.0012211400000000, 0.0051644700000000, 0.0068792400000000 ] - [ 0.0029309500000000, -0.0019687500000000, 0.0049134700000000 ] - [ -0.0021353100000000, -0.0151872400000000, 0.0027523500000000 ] - [ -0.0020827000000000, 0.0211707800000000, -0.0043808300000000 ] - [ -0.0019167800000000, -0.0025970900000000, 0.0007821700000000 ] - [ 0.3055355500000000, -0.0933097300000000, 0.0990939900000000 ] - [ -0.0123635700000000, 0.0065232200000000, -0.0057042100000000 ] - [ 0.0008239600000000, 0.0009588500000000, 0.0004111700000000 ] - [ -0.0007893700000000, -0.0000722800000000, -0.0012653100000000 ] - [ -0.0014555600000000, 0.0049656200000000, 0.0045827500000000 ] - [ -0.0059280600000000, 0.0058529400000000, 0.0054541000000000 ] - [ -0.0642481500000000, 0.0075480900000000, -0.0049242000000000 ] - [ -0.0106272600000000, 0.0027218100000000, -0.0033943100000000 ] - [ 0.0005076000000000, 0.0008390700000000, 0.0009613500000000 ] - [ -0.0005175100000000, 0.0015022800000000, 0.0003237200000000 ] - [ -0.0012016000000000, -0.0054834100000000, -0.0052665100000000 ] - [ -0.0060336700000000, -0.0057908600000000, -0.0054578600000000 ] - [ 0.0011582600000000, -0.0009291600000000, 0.0049191500000000 ] - [ -0.0008962900000000, 0.0003936600000000, -0.0006961600000000 ] - [ 0.0018592800000000, 0.0048565200000000, 0.0018333900000000 ] - [ -0.0012814600000000, 0.0007524000000000, -0.0010181300000000 ] - [ 0.0017843100000000, -0.0047710200000000, 0.0053679800000000 ] - [ -0.0074591600000000, -0.0059282600000000, 0.0053927000000000 ] - [ 0.0009324900000000, 0.0005504000000000, -0.0022900600000000 ] - [ -0.0007851100000000, -0.0002399200000000, 0.0003063800000000 ] - [ 0.0042170000000000, -0.0059044800000000, -0.0054213200000000 ] - [ 0.0030266400000000, -0.0053493000000000, -0.0052770700000000 ] - [ 0.0007411600000000, -0.0028124200000000, -0.0009992800000000 ] - [ -0.0006268600000000, -0.0011621300000000, -0.0003261700000000 ] - [ 0.0021969200000000, -0.0032858500000000, -0.0006436200000000 ] - [ -0.0013767800000000, 0.0007521800000000, 0.0001584400000000 ] - [ -0.0014801700000000, 0.0036439500000000, -0.0217971300000000 ] - [ -0.0018148000000000, -0.0001091600000000, 0.0022518300000000 ] - [ 0.0043289300000000, 0.0053928900000000, 0.0046272200000000 ] - [ 0.0031091100000000, 0.0054600700000000, 0.0053909600000000 ] - [ 0.0050791000000000, -0.0050703500000000, 0.0064435100000000 ] - [ 0.0008381600000000, -0.0055439100000000, 0.0044138400000000 ] - [ -0.0004063800000000, -0.0001244800000000, -0.0000921100000000 ] - [ 0.0003922700000000, 0.0001312400000000, 0.0001078100000000 ] - [ -0.0011912800000000, -0.0045767200000000, -0.0001475200000000 ] - [ -0.0001775000000000, 0.0120757500000000, 0.0035545300000000 ] - [ -0.0054581100000000, 0.0055480900000000, -0.0052021200000000 ] - [ -0.0054808600000000, 0.0070263200000000, -0.0051258700000000 ] - [ -0.0008624100000000, 0.0002364900000000, 0.0011058800000000 ] - [ 0.0000267000000000, -0.0001886900000000, -0.0051201100000000 ] - [ -0.0052379700000000, 0.0053833300000000, 0.0038522500000000 ] - [ -0.0052523300000000, 0.0061206200000000, 0.0080187500000000 ] - [ 0.0097767700000000, 0.0076996100000000, -0.0055098300000000 ] - [ 0.0008477200000000, 0.0047279100000000, -0.0048828300000000 ] - [ -0.0003874900000000, 0.0015466300000000, 0.0006461400000000 ] - [ 0.0003682200000000, 0.0012342800000000, 0.0000814600000000 ] - [ -0.0043715900000000, -0.0054811300000000, -0.0051780200000000 ] - [ -0.0043806000000000, -0.0056852800000000, -0.0055312800000000 ] - [ -0.0004394700000000, 0.0000630500000000, 0.0015062700000000 ] - [ 0.0004203200000000, 0.0005274500000000, -0.0025816000000000 ] - [ -0.0009119800000000, 0.0006960800000000, -0.0002422200000000 ] - [ 0.0001458100000000, 0.0028758500000000, -0.0013277800000000 ] - [ -0.0074637800000000, -0.0071879800000000, 0.0073979400000000 ] - [ -0.0074903200000000, -0.0023172400000000, -0.0009495100000000 ] - [ -0.0018024300000000, 0.0005339000000000, -0.0039583900000000 ] - [ -0.0020222400000000, -0.0033199600000000, 0.0139992500000000 ] - [ 0.0062542700000000, -0.0058933000000000, -0.0056901700000000 ] - [ 0.0024902900000000, -0.0052718500000000, -0.0050164000000000 ] - [ -0.0006775400000000, -0.0003401800000000, -0.0014962700000000 ] - [ 0.0005816100000000, -0.0036999500000000, 0.0018501000000000 ] - [ -0.0020675400000000, 0.0047587700000000, 0.0026523400000000 ] - [ -0.0030830400000000, -0.0201472200000000, -0.0102864100000000 ] - [ -0.0006786600000000, -0.0007303600000000, -0.0006691400000000 ] - [ 0.0005227900000000, 0.0020391800000000, 0.0036091300000000 ] - [ 0.0086518400000000, 0.0064008900000000, 0.0076918300000000 ] - [ 0.0014550500000000, 0.0050095700000000, 0.0041103700000000 ] - [ 0.0071525500000000, -0.0000694800000000, -0.0045332900000000 ] - [ -0.0002152800000000, -0.0058326800000000, 0.0063189300000000 ] - [ 0.0006414400000000, 0.0021933900000000, -0.0015771600000000 ] - [ -0.0005995200000000, -0.0002891500000000, 0.0001852600000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011641900000000, -0.0246565300000000, -0.0057090200000000 ] - [ 0.0007547600000000, -0.0033844500000000, 0.0017255100000000 ] - [ -0.0019689400000000, 0.0112145500000000, -0.0022048800000000 ] - [ 0.0012784200000000, 0.0031012600000000, -0.0016103000000000 ] - [ -0.0002808300000000, 0.0020569000000000, 0.0025729300000000 ] - [ 0.0002775900000000, 0.0029565600000000, 0.0020521400000000 ] - [ -0.0007323800000000, -0.0015033400000000, 0.0023303500000000 ] - [ 0.0004252700000000, -0.0029630600000000, -0.0020143100000000 ] - [ 0.0012002200000000, -0.0020336700000000, 0.0004786500000000 ] - [ -0.0010520900000000, 0.0073718800000000, 0.0002882800000000 ] - [ 0.0013293300000000, 0.0023913500000000, -0.0027940000000000 ] - [ -0.0015293100000000, 0.0008507700000000, -0.0028046900000000 ] - [ 0.0001123700000000, 0.0032760000000000, 0.0027402200000000 ] - [ -0.0000497500000000, 0.0034476100000000, 0.0032877300000000 ] - [ 0.0006930500000000, -0.0034621400000000, -0.0012567400000000 ] - [ -0.0006622200000000, -0.0036564700000000, -0.0019294800000000 ] - [ -0.0003777800000000, -0.0054871700000000, -0.0025643400000000 ] - [ 0.0002849800000000, -0.0048153300000000, -0.0044820400000000 ] - [ 0.0000586700000000, 0.0050894700000000, -0.0065724100000000 ] - [ 0.0002362800000000, 0.0050553400000000, -0.0042492700000000 ] - [ -0.0004230400000000, 0.0042095000000000, 0.0073212100000000 ] - [ 0.0003020600000000, 0.0045829600000000, 0.0047101100000000 ] - [ -0.0658310700000000, 0.0841079600000000, -0.0371558600000000 ] - [ 0.0011347400000000, -0.0039564300000000, 0.0034824600000000 ] - [ 0.0009246200000000, -0.0044711200000000, -0.0038081100000000 ] - [ -0.0007838500000000, -0.0041361500000000, -0.0048169300000000 ] - [ -0.0012623100000000, 0.0036448700000000, -0.0033905600000000 ] - [ 0.0037702900000000, 0.0021487600000000, -0.0020211200000000 ] - [ 0.0002656900000000, 0.0047950500000000, 0.0042821400000000 ] - [ -0.0002620900000000, 0.0049841900000000, 0.0044302900000000 ] - [ 0.0012747000000000, -0.0055616500000000, 0.0043913300000000 ] - [ -0.0009970300000000, -0.0097223700000000, 0.0040233000000000 ] - [ -0.0266065700000000, 0.0352577500000000, -0.0078505600000000 ] - [ -0.0002136900000000, -0.0016994700000000, 0.0006183800000000 ] - [ 0.0934015100000000, -0.1073579800000000, 0.0591472400000000 ] - [ -0.0050631500000000, 0.0054424200000000, -0.0050984700000000 ] - [ 0.0000735000000000, 0.0001832800000000, 0.0001629900000000 ] - [ -0.0000641700000000, 0.0000882400000000, -0.0005637300000000 ] - [ -0.0035063800000000, 0.0055544100000000, 0.0046899700000000 ] - [ -0.0044003100000000, 0.0056003600000000, 0.0052116200000000 ] - [ 0.0062105200000000, -0.0068364700000000, -0.0045523100000000 ] - [ 0.0012495500000000, 0.0048774700000000, -0.0046812000000000 ] - [ 0.0000961700000000, 0.0024051800000000, -0.0002490700000000 ] - [ -0.0000755100000000, 0.0014912400000000, 0.0004459700000000 ] - [ -0.0040295300000000, -0.0059014400000000, -0.0064121100000000 ] - [ -0.0043371900000000, -0.0055876500000000, -0.0053366400000000 ] - [ -0.0002043600000000, 0.0013391100000000, -0.0047626400000000 ] - [ -0.0001351000000000, 0.0002306400000000, 0.0000867700000000 ] - [ -0.0009515600000000, -0.0022085000000000, 0.0011070400000000 ] - [ -0.0000971700000000, 0.0009330000000000, -0.0006664800000000 ] - [ -0.0033019800000000, -0.0053096800000000, 0.0066362800000000 ] - [ -0.0044763200000000, -0.0056032300000000, 0.0052095400000000 ] - [ 0.0002925400000000, 0.0015121900000000, -0.0019271000000000 ] - [ -0.0001225600000000, -0.0001462700000000, -0.0002864600000000 ] - [ 0.0044506100000000, -0.0059025000000000, -0.0062911100000000 ] - [ 0.0038953500000000, -0.0055388800000000, -0.0053355500000000 ] - [ 0.0002156900000000, -0.0013119400000000, -0.0007760200000000 ] - [ -0.0000913500000000, -0.0012856100000000, -0.0005206600000000 ] - [ 0.0018825000000000, 0.0121345000000000, 0.0024232100000000 ] - [ -0.0002229400000000, 0.0005132300000000, 0.0002085500000000 ] - [ -0.0034138900000000, -0.0086818000000000, -0.0050160300000000 ] - [ -0.0002270200000000, -0.0001865300000000, 0.0009196000000000 ] - [ 0.0039338400000000, 0.0056088000000000, 0.0046892200000000 ] - [ 0.0040070400000000, 0.0055605700000000, 0.0052112400000000 ] - [ 0.0036041800000000, -0.0053540900000000, 0.0064763000000000 ] - [ 0.0040923100000000, -0.0054731700000000, 0.0051706900000000 ] - [ -0.0000625200000000, 0.0003109700000000, -0.0002473300000000 ] - [ 0.0000486300000000, 0.0003936900000000, -0.0002202000000000 ] - [ -0.0001967500000000, -0.0008556700000000, 0.0007295800000000 ] - [ -0.0016155400000000, 0.0022367500000000, 0.0011568400000000 ] - [ -0.0055928000000000, 0.0064964800000000, -0.0049766800000000 ] - [ -0.0040937200000000, 0.0064911100000000, -0.0054110500000000 ] - [ 0.0001994300000000, 0.0001854900000000, -0.0010140800000000 ] - [ -0.0007437500000000, 0.0002020200000000, -0.0026376800000000 ] - [ -0.0046658200000000, 0.0053964000000000, 0.0047374700000000 ] - [ -0.0039297900000000, 0.0053959400000000, 0.0051396100000000 ] - [ 0.0062707300000000, 0.0074277100000000, -0.0054520700000000 ] - [ 0.0032699700000000, 0.0055310800000000, -0.0050476700000000 ] - [ -0.0000642800000000, 0.0011940300000000, 0.0005140800000000 ] - [ 0.0000541700000000, 0.0010105900000000, 0.0004999600000000 ] - [ -0.0042317800000000, -0.0055477900000000, -0.0052836400000000 ] - [ -0.0040266000000000, -0.0055473600000000, -0.0052204300000000 ] - [ -0.0001094600000000, 0.0001346200000000, 0.0005929900000000 ] - [ 0.0001148800000000, 0.0001729800000000, 0.0004442500000000 ] - [ 0.0001575400000000, 0.0021629500000000, -0.0004676000000000 ] - [ -0.0005017300000000, 0.0033552900000000, -0.0005646600000000 ] - [ -0.0008423300000000, -0.0052803300000000, 0.0056599600000000 ] - [ -0.0057323200000000, -0.0052786900000000, 0.0047586900000000 ] - [ -0.0004148900000000, -0.0003251800000000, -0.0003911900000000 ] - [ 0.0007023100000000, -0.0017341700000000, 0.0011120300000000 ] - [ 0.0044406600000000, -0.0055755900000000, -0.0052791500000000 ] - [ 0.0038159400000000, -0.0055210200000000, -0.0052262300000000 ] - [ -0.0002778200000000, -0.0012891200000000, -0.0007647600000000 ] - [ 0.0003064500000000, -0.0015520200000000, -0.0005192000000000 ] - [ -0.0003926900000000, -0.0003617700000000, 0.0002120700000000 ] - [ 0.0038692100000000, -0.0026153900000000, 0.0003819900000000 ] - [ -0.0003087200000000, 0.0000060600000000, 0.0003058600000000 ] - [ 0.0002664400000000, 0.0007782000000000, 0.0011755600000000 ] - [ 0.0049490800000000, 0.0053388100000000, 0.0050944100000000 ] - [ 0.0035550700000000, 0.0053418500000000, 0.0049499200000000 ] - [ -0.0013931800000000, -0.0030284000000000, -0.0001241700000000 ] - [ 0.0043729000000000, -0.0055644600000000, 0.0052964300000000 ] - [ 0.0000577800000000, 0.0007416700000000, -0.0007316100000000 ] - [ -0.0000654600000000, -0.0000500000000000, -0.0000033400000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011628700000000, 0.0184973200000000, 0.0094687600000000 ] - [ -0.0007586300000000, -0.0027250800000000, 0.0020494400000000 ] - [ 0.0019328400000000, -0.0051800600000000, -0.0014282200000000 ] - [ -0.0012819400000000, 0.0030058800000000, -0.0021621700000000 ] - [ 0.0002828500000000, 0.0040641600000000, 0.0011951900000000 ] - [ -0.0002793300000000, 0.0031536000000000, 0.0017234100000000 ] - [ 0.0007386600000000, -0.0046325100000000, -0.0061661400000000 ] - [ -0.0004269100000000, -0.0031478700000000, -0.0017652300000000 ] - [ -0.0012533400000000, -0.0040879400000000, 0.0033097100000000 ] - [ 0.0008795400000000, -0.0134545800000000, 0.0035017200000000 ] - [ -0.0013143600000000, 0.0037353900000000, -0.0009821600000000 ] - [ 0.0015142100000000, 0.0052709800000000, -0.0009748000000000 ] - [ -0.0001117800000000, 0.0028307800000000, 0.0010315300000000 ] - [ 0.0000503300000000, 0.0026576300000000, 0.0004809600000000 ] - [ -0.0006901800000000, -0.0026462200000000, -0.0025170500000000 ] - [ 0.0006580900000000, -0.0024513500000000, -0.0018420000000000 ] - [ 0.0003806100000000, -0.0038880800000000, -0.0059401300000000 ] - [ -0.0002867500000000, -0.0045490300000000, -0.0040527600000000 ] - [ -0.0000567400000000, 0.0042879200000000, -0.0019816600000000 ] - [ -0.0002384600000000, 0.0043083300000000, -0.0042868200000000 ] - [ 0.0004247500000000, 0.0051460600000000, 0.0011998900000000 ] - [ -0.0003036600000000, 0.0047769400000000, 0.0038255800000000 ] - [ 0.0636545500000000, -0.0933178300000000, 0.0443329000000000 ] - [ -0.0011360800000000, -0.0053980200000000, 0.0050465400000000 ] - [ -0.0009328600000000, -0.0048849000000000, -0.0047387400000000 ] - [ 0.0007894400000000, -0.0052193100000000, -0.0037270600000000 ] - [ 0.0012668000000000, 0.0057089600000000, -0.0051440800000000 ] - [ -0.0037929900000000, 0.0072111700000000, -0.0065149200000000 ] - [ -0.0002647000000000, 0.0045683600000000, 0.0042511400000000 ] - [ 0.0002612500000000, 0.0043781300000000, 0.0041016100000000 ] - [ -0.0012575800000000, -0.0038197100000000, 0.0041523200000000 ] - [ 0.0009798900000000, 0.0003592000000000, 0.0045209300000000 ] - [ 0.0260726600000000, -0.0372286700000000, 0.0087818200000000 ] - [ 0.0002132900000000, -0.0009807700000000, 0.0005051100000000 ] - [ -0.0989464100000000, 0.1178944400000000, -0.0682340300000000 ] - [ -0.0030677100000000, 0.0056045900000000, -0.0052539800000000 ] - [ -0.0000742100000000, 0.0001334700000000, -0.0010677800000000 ] - [ 0.0000645700000000, 0.0002290600000000, -0.0003491800000000 ] - [ -0.0046342500000000, 0.0054950000000000, 0.0056597700000000 ] - [ -0.0037410900000000, 0.0054492700000000, 0.0051448900000000 ] - [ 0.0021946800000000, 0.0178683300000000, -0.0058053700000000 ] - [ 0.0068850900000000, 0.0061646200000000, -0.0056737200000000 ] - [ -0.0000979000000000, 0.0002668900000000, 0.0013767900000000 ] - [ 0.0000748800000000, 0.0011828400000000, 0.0006785300000000 ] - [ -0.0041147300000000, -0.0051458800000000, -0.0039339500000000 ] - [ -0.0038032100000000, -0.0054630100000000, -0.0050163500000000 ] - [ 0.0002069300000000, -0.0010279600000000, 0.0056953400000000 ] - [ 0.0001361400000000, 0.0000880000000000, 0.0008273900000000 ] - [ 0.0009540700000000, 0.0048821700000000, -0.0022306100000000 ] - [ 0.0000992700000000, 0.0017379900000000, -0.0004586400000000 ] - [ -0.0048333700000000, -0.0057495100000000, 0.0037323700000000 ] - [ -0.0036650600000000, -0.0054495000000000, 0.0051469800000000 ] - [ -0.0002941200000000, -0.0018220700000000, 0.0009813100000000 ] - [ 0.0001233500000000, -0.0001733600000000, -0.0006297500000000 ] - [ 0.0036904400000000, -0.0051447600000000, -0.0040582500000000 ] - [ 0.0042486300000000, -0.0055121000000000, -0.0050200400000000 ] - [ -0.0002158700000000, -0.0013428800000000, -0.0003569700000000 ] - [ 0.0000933700000000, -0.0013879500000000, -0.0006037400000000 ] - [ -0.0019089900000000, -0.0121687900000000, -0.0023892000000000 ] - [ 0.0002240500000000, -0.0005109600000000, -0.0002075500000000 ] - [ 0.0034729000000000, 0.0082785300000000, 0.0060273300000000 ] - [ 0.0002282800000000, -0.0001328800000000, -0.0000035700000000 ] - [ 0.0042040600000000, 0.0054404700000000, 0.0056581500000000 ] - [ 0.0041380400000000, 0.0054896900000000, 0.0051427500000000 ] - [ 0.0045286200000000, -0.0057034300000000, 0.0038913200000000 ] - [ 0.0040531700000000, -0.0055800200000000, 0.0051837700000000 ] - [ 0.0000624300000000, -0.0003091300000000, 0.0002466900000000 ] - [ -0.0000480800000000, -0.0003922800000000, 0.0002193200000000 ] - [ 0.0001932300000000, -0.0017997000000000, 0.0003962500000000 ] - [ 0.0016362300000000, -0.0049008400000000, -0.0000293900000000 ] - [ -0.0025745700000000, 0.0045609400000000, -0.0053800100000000 ] - [ -0.0040392800000000, 0.0045565500000000, -0.0049418700000000 ] - [ -0.0002001300000000, 0.0001329800000000, 0.0001002800000000 ] - [ 0.0007497100000000, 0.0001161900000000, 0.0017349700000000 ] - [ -0.0034706300000000, 0.0056544200000000, 0.0056256900000000 ] - [ -0.0042134900000000, 0.0056541600000000, 0.0052195300000000 ] - [ 0.0018935900000000, 0.0036248400000000, -0.0049066300000000 ] - [ 0.0048672300000000, 0.0055206300000000, -0.0053097500000000 ] - [ 0.0000631700000000, 0.0014779300000000, 0.0006114400000000 ] - [ -0.0000553900000000, 0.0016618000000000, 0.0006257600000000 ] - [ -0.0039116300000000, -0.0055048100000000, -0.0050697900000000 ] - [ -0.0041139200000000, -0.0055042200000000, -0.0051327400000000 ] - [ 0.0001091400000000, 0.0001824000000000, 0.0003250100000000 ] - [ -0.0001138300000000, 0.0001441600000000, 0.0004741400000000 ] - [ -0.0001579400000000, 0.0005153200000000, -0.0006553800000000 ] - [ 0.0005077400000000, -0.0006835400000000, -0.0005583100000000 ] - [ -0.0073123700000000, -0.0057677300000000, 0.0046873500000000 ] - [ -0.0024064900000000, -0.0057655000000000, 0.0055813300000000 ] - [ 0.0004198900000000, 0.0000025300000000, -0.0005154500000000 ] - [ -0.0007096000000000, 0.0014111300000000, -0.0020197100000000 ] - [ 0.0037009500000000, -0.0054764300000000, -0.0050766300000000 ] - [ 0.0043267800000000, -0.0055307900000000, -0.0051296400000000 ] - [ 0.0002798600000000, -0.0013937200000000, -0.0003567200000000 ] - [ -0.0003052000000000, -0.0011297900000000, -0.0006039300000000 ] - [ 0.0003946400000000, 0.0003352900000000, -0.0002237200000000 ] - [ -0.0038548900000000, 0.0025924600000000, -0.0003793500000000 ] - [ 0.0003058400000000, -0.0003228800000000, 0.0006046000000000 ] - [ -0.0002629300000000, -0.0010983000000000, -0.0002685800000000 ] - [ 0.0031860800000000, 0.0057116000000000, 0.0052641500000000 ] - [ 0.0045919500000000, 0.0057091600000000, 0.0054081400000000 ] - [ 0.0095836400000000, -0.0080290000000000, 0.0105260600000000 ] - [ 0.0037707200000000, -0.0054829300000000, 0.0050514300000000 ] - [ -0.0000585900000000, -0.0007592000000000, 0.0007420500000000 ] - [ 0.0000661500000000, 0.0000471100000000, 0.0000047400000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006986700000000, 0.0071510800000000, 0.0097230400000000 ] - [ -0.0005211900000000, -0.0028865100000000, 0.0028247800000000 ] - [ 0.0000209600000000, 0.0045790700000000, 0.0093030900000000 ] - [ -0.0009502100000000, 0.0030926900000000, -0.0019132700000000 ] - [ 0.0001651100000000, 0.0055364700000000, -0.0025923200000000 ] - [ -0.0001577900000000, 0.0032818400000000, 0.0010189900000000 ] - [ 0.0000684300000000, -0.0071270400000000, -0.0202133700000000 ] - [ 0.0002099600000000, -0.0031773500000000, -0.0020366800000000 ] - [ -0.0014393600000000, -0.0041986500000000, 0.0052726700000000 ] - [ 0.0024743300000000, -0.0049018800000000, 0.0144270300000000 ] - [ 0.0006926200000000, 0.0037934900000000, -0.0012018900000000 ] - [ -0.0009490200000000, 0.0019826700000000, -0.0020524600000000 ] - [ -0.0005707900000000, 0.0025609100000000, -0.0006409000000000 ] - [ 0.0005282200000000, 0.0023526000000000, -0.0020012700000000 ] - [ -0.0010401000000000, -0.0024402100000000, -0.0023823000000000 ] - [ 0.0010541800000000, -0.0020979800000000, -0.0025030400000000 ] - [ -0.0000014300000000, -0.0074969200000000, -0.0042331600000000 ] - [ -0.0000452600000000, -0.0047529800000000, -0.0037167000000000 ] - [ 0.0008970400000000, -0.0035379000000000, -0.0057062900000000 ] - [ -0.0005803200000000, 0.0045665800000000, -0.0049318900000000 ] - [ 0.0003234000000000, 0.0049580300000000, -0.0029908300000000 ] - [ -0.0001606500000000, 0.0046167400000000, 0.0032030800000000 ] - [ 0.0636794500000000, -0.0426670100000000, 0.1005567600000000 ] - [ -0.0006595500000000, -0.0049244300000000, 0.0057222700000000 ] - [ -0.0029545000000000, -0.0040863500000000, -0.0040288800000000 ] - [ 0.0028938600000000, -0.0034251200000000, -0.0071941700000000 ] - [ 0.0027448300000000, 0.0060669900000000, -0.0063854500000000 ] - [ -0.0065728700000000, 0.0071328700000000, -0.0077234000000000 ] - [ -0.0002137500000000, 0.0047407500000000, 0.0030135500000000 ] - [ 0.0002067900000000, 0.0047183800000000, 0.0021832800000000 ] - [ -0.0002571800000000, -0.0047126400000000, 0.0054806100000000 ] - [ 0.0002523600000000, -0.0042474100000000, 0.0061813500000000 ] - [ 0.0070352300000000, -0.0137523300000000, -0.0081010200000000 ] - [ 0.0001695200000000, -0.0013155400000000, 0.0002492300000000 ] - [ -0.1037145000000000, 0.0685948600000000, -0.1379039400000000 ] - [ -0.0035422900000000, 0.0056017600000000, -0.0055729700000000 ] - [ -0.0000281600000000, 0.0020156100000000, 0.0027368900000000 ] - [ 0.0001050200000000, 0.0002820900000000, 0.0002022300000000 ] - [ -0.0046701800000000, 0.0060099200000000, 0.0056779400000000 ] - [ -0.0037942500000000, 0.0054924700000000, 0.0051362200000000 ] - [ 0.0045149600000000, 0.0061518800000000, -0.0190776500000000 ] - [ 0.0058451300000000, 0.0060178700000000, -0.0058639600000000 ] - [ -0.0000690700000000, 0.0000445800000000, 0.0023093200000000 ] - [ 0.0000422100000000, 0.0012414300000000, 0.0008229100000000 ] - [ -0.0039770700000000, -0.0042861700000000, -0.0017199400000000 ] - [ -0.0037897900000000, -0.0053655900000000, -0.0047732100000000 ] - [ 0.0004802800000000, -0.0020433500000000, 0.0106939400000000 ] - [ 0.0000961900000000, 0.0000389100000000, 0.0012408300000000 ] - [ -0.0027280500000000, 0.0096011800000000, 0.0039069100000000 ] - [ 0.0001755700000000, 0.0015505700000000, -0.0004062400000000 ] - [ -0.0038711600000000, -0.0040662800000000, 0.0042944300000000 ] - [ -0.0038582500000000, -0.0054948900000000, 0.0051743600000000 ] - [ 0.0000051200000000, 0.0003236100000000, -0.0020340000000000 ] - [ 0.0000366600000000, -0.0000493800000000, -0.0010677000000000 ] - [ 0.0038229400000000, -0.0044086500000000, -0.0021399200000000 ] - [ 0.0039728900000000, -0.0053678300000000, -0.0047103400000000 ] - [ 0.0001063000000000, 0.0020404200000000, -0.0003981500000000 ] - [ 0.0000048600000000, -0.0011713900000000, -0.0006709700000000 ] - [ -0.0004121700000000, -0.0122085700000000, -0.0067008400000000 ] - [ 0.0001441000000000, -0.0004656500000000, -0.0003249300000000 ] - [ 0.0266052800000000, -0.0070398700000000, 0.0374807800000000 ] - [ 0.0000364500000000, -0.0002534200000000, -0.0004108000000000 ] - [ 0.0046245500000000, 0.0060097000000000, 0.0056654000000000 ] - [ 0.0038568100000000, 0.0054917700000000, 0.0051441400000000 ] - [ 0.0027957100000000, -0.0042264200000000, 0.0040954700000000 ] - [ 0.0048374800000000, -0.0055328900000000, 0.0053177800000000 ] - [ 0.0001558100000000, -0.0001854100000000, 0.0003729200000000 ] - [ -0.0001645800000000, -0.0003373300000000, 0.0005701100000000 ] - [ 0.0000759400000000, -0.0012867900000000, 0.0000824600000000 ] - [ -0.0003984700000000, -0.0023949000000000, -0.0007920900000000 ] - [ -0.0041239500000000, 0.0052896300000000, -0.0058769500000000 ] - [ -0.0040472600000000, 0.0057304900000000, -0.0058766300000000 ] - [ -0.0004357900000000, 0.0002891400000000, 0.0011763800000000 ] - [ 0.0011337300000000, 0.0003539400000000, 0.0030391500000000 ] - [ -0.0012255300000000, 0.0055669900000000, 0.0062861200000000 ] - [ -0.0053975200000000, 0.0059700500000000, 0.0062859700000000 ] - [ 0.0037388100000000, 0.0052536200000000, -0.0061494700000000 ] - [ 0.0043686500000000, 0.0056574800000000, -0.0055992200000000 ] - [ 0.0000683800000000, 0.0011763300000000, 0.0010322600000000 ] - [ -0.0000592700000000, 0.0011427700000000, 0.0012812400000000 ] - [ -0.0037191600000000, -0.0054818500000000, -0.0045795800000000 ] - [ -0.0040678600000000, -0.0054180800000000, -0.0045791900000000 ] - [ -0.0000786100000000, 0.0000317800000000, 0.0012295400000000 ] - [ 0.0001030700000000, -0.0000745900000000, 0.0020047200000000 ] - [ -0.0004665900000000, 0.0005293100000000, -0.0004552900000000 ] - [ 0.0011491700000000, -0.0005304100000000, -0.0003222100000000 ] - [ -0.0102861800000000, -0.0059352100000000, 0.0045207900000000 ] - [ -0.0018542400000000, -0.0050293100000000, 0.0045127300000000 ] - [ 0.0009034700000000, 0.0000531600000000, -0.0016300700000000 ] - [ -0.0040851900000000, -0.0001583900000000, -0.0003807900000000 ] - [ 0.0035608100000000, -0.0054241500000000, -0.0043620500000000 ] - [ 0.0042322000000000, -0.0054768300000000, -0.0048057400000000 ] - [ 0.0005992200000000, -0.0020033100000000, -0.0003844900000000 ] - [ -0.0005654100000000, -0.0026013800000000, 0.0000495900000000 ] - [ 0.0001523100000000, -0.0005003200000000, -0.0007456900000000 ] - [ 0.0025896800000000, 0.0026555400000000, -0.0001138000000000 ] - [ 0.0001863000000000, -0.0003082100000000, -0.0002573700000000 ] - [ -0.0002228300000000, -0.0004905200000000, -0.0007585800000000 ] - [ 0.0015525800000000, 0.0056123100000000, 0.0068526700000000 ] - [ 0.0051358600000000, 0.0057557800000000, 0.0055057900000000 ] - [ 0.0139205800000000, -0.0108908400000000, 0.0113874100000000 ] - [ 0.0029301000000000, -0.0054003400000000, 0.0050066600000000 ] - [ -0.0000484600000000, -0.0046937200000000, 0.0034528000000000 ] - [ -0.0000043400000000, -0.0003576800000000, 0.0002854700000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007039400000000, -0.0131266900000000, -0.0058743400000000 ] - [ 0.0005258900000000, -0.0032207500000000, 0.0009537200000000 ] - [ -0.0004326500000000, 0.0011786300000000, -0.0123467100000000 ] - [ 0.0009579300000000, 0.0030129600000000, -0.0018523300000000 ] - [ -0.0001653500000000, 0.0005723300000000, 0.0063596700000000 ] - [ 0.0001584800000000, 0.0028251200000000, 0.0027640400000000 ] - [ -0.0000749800000000, 0.0010303500000000, 0.0164814900000000 ] - [ -0.0002097700000000, -0.0029291100000000, -0.0017551100000000 ] - [ 0.0013756100000000, -0.0019312800000000, -0.0014720800000000 ] - [ -0.0026007100000000, -0.0012126300000000, -0.0106378400000000 ] - [ -0.0006833200000000, 0.0023388100000000, -0.0025577600000000 ] - [ 0.0009395300000000, 0.0041536900000000, -0.0016983200000000 ] - [ 0.0005899800000000, 0.0035490900000000, 0.0044178800000000 ] - [ -0.0005454200000000, 0.0037553100000000, 0.0057764100000000 ] - [ 0.0010455600000000, -0.0036664100000000, -0.0014086000000000 ] - [ -0.0010608900000000, -0.0040083300000000, -0.0012940200000000 ] - [ 0.0000007200000000, -0.0018526900000000, -0.0043290600000000 ] - [ 0.0000460100000000, -0.0046121300000000, -0.0048300200000000 ] - [ -0.0009027700000000, 0.0128113600000000, -0.0028154000000000 ] - [ 0.0005830400000000, 0.0047988300000000, -0.0036002900000000 ] - [ -0.0003205700000000, 0.0044174500000000, 0.0114886100000000 ] - [ 0.0001607500000000, 0.0047485300000000, 0.0053415000000000 ] - [ -0.0666459500000000, 0.0349621000000000, -0.0926857400000000 ] - [ 0.0006679900000000, -0.0044287200000000, 0.0027995500000000 ] - [ 0.0029710900000000, -0.0052819700000000, -0.0045358800000000 ] - [ -0.0029031200000000, -0.0059431400000000, -0.0013642800000000 ] - [ -0.0027151400000000, 0.0033062900000000, -0.0021558600000000 ] - [ 0.0065151500000000, 0.0022384900000000, -0.0008107200000000 ] - [ 0.0002221200000000, 0.0046207900000000, 0.0055288900000000 ] - [ -0.0002145900000000, 0.0046421800000000, 0.0063617700000000 ] - [ 0.0002572400000000, -0.0046594500000000, 0.0030547300000000 ] - [ -0.0002508000000000, -0.0051428300000000, 0.0023505100000000 ] - [ -0.0069609500000000, 0.0109216100000000, 0.0093402100000000 ] - [ -0.0001720600000000, -0.0013718200000000, 0.0008735700000000 ] - [ 0.0991869900000000, -0.0587812100000000, 0.1278914600000000 ] - [ -0.0045943300000000, 0.0054456000000000, -0.0047798000000000 ] - [ 0.0000305300000000, -0.0016815100000000, -0.0036451700000000 ] - [ -0.0001054200000000, 0.0000341700000000, -0.0011231600000000 ] - [ -0.0034689200000000, 0.0050396700000000, 0.0046854000000000 ] - [ -0.0043494300000000, 0.0055585400000000, 0.0052233900000000 ] - [ 0.0039698900000000, 0.0048981400000000, 0.0087068600000000 ] - [ 0.0022649800000000, 0.0050246400000000, -0.0044851500000000 ] - [ 0.0000674300000000, 0.0026238000000000, -0.0011764900000000 ] - [ -0.0000432100000000, 0.0014392400000000, 0.0002987300000000 ] - [ -0.0041519100000000, -0.0067646000000000, -0.0086251900000000 ] - [ -0.0043554200000000, -0.0056857300000000, -0.0055813400000000 ] - [ -0.0004677700000000, 0.0023461100000000, -0.0096958400000000 ] - [ -0.0000960600000000, 0.0002803100000000, -0.0003301300000000 ] - [ 0.0026887500000000, -0.0068025300000000, -0.0049636400000000 ] - [ -0.0001750300000000, 0.0011295100000000, -0.0007186300000000 ] - [ -0.0042558700000000, -0.0069705200000000, 0.0060432100000000 ] - [ -0.0042852700000000, -0.0055572300000000, 0.0051808300000000 ] - [ -0.0000055700000000, -0.0006523700000000, 0.0011320100000000 ] - [ -0.0000369100000000, -0.0002696900000000, 0.0001550900000000 ] - [ 0.0043068700000000, -0.0066414400000000, -0.0082082000000000 ] - [ 0.0041731900000000, -0.0056833400000000, -0.0056465100000000 ] - [ -0.0001047100000000, -0.0047421600000000, -0.0007146500000000 ] - [ -0.0000034800000000, -0.0015110200000000, -0.0004488000000000 ] - [ 0.0004183400000000, 0.0120705000000000, 0.0066038200000000 ] - [ -0.0001448100000000, 0.0004649500000000, 0.0003225100000000 ] - [ -0.0271351100000000, 0.0068470300000000, -0.0372499300000000 ] - [ -0.0000368600000000, -0.0000634000000000, 0.0013374100000000 ] - [ 0.0035145400000000, 0.0050397900000000, 0.0046955500000000 ] - [ 0.0042878600000000, 0.0055598000000000, 0.0052131400000000 ] - [ 0.0053360100000000, -0.0068113400000000, 0.0062433900000000 ] - [ 0.0033019500000000, -0.0055194700000000, 0.0050338000000000 ] - [ -0.0001579700000000, 0.0001792200000000, -0.0003690100000000 ] - [ 0.0001668500000000, 0.0003304200000000, -0.0005657200000000 ] - [ -0.0000765600000000, -0.0013813400000000, 0.0010412600000000 ] - [ 0.0003926100000000, -0.0002510500000000, 0.0019216900000000 ] - [ -0.0040175000000000, 0.0057584300000000, -0.0044813600000000 ] - [ -0.0040993500000000, 0.0053259000000000, -0.0044807900000000 ] - [ 0.0004300600000000, 0.0000268900000000, -0.0020938300000000 ] - [ -0.0011212000000000, -0.0000387400000000, -0.0039494500000000 ] - [ -0.0069377100000000, 0.0054869200000000, 0.0040751600000000 ] - [ -0.0027398000000000, 0.0050812100000000, 0.0040747000000000 ] - [ 0.0044070600000000, 0.0057983300000000, -0.0042120500000000 ] - [ 0.0037728400000000, 0.0053944200000000, -0.0047593900000000 ] - [ -0.0000722300000000, 0.0015087500000000, 0.0000888800000000 ] - [ 0.0000606300000000, 0.0015422700000000, -0.0001601400000000 ] - [ -0.0044312500000000, -0.0055695500000000, -0.0057754900000000 ] - [ -0.0040707900000000, -0.0056320300000000, -0.0057748900000000 ] - [ 0.0000767500000000, 0.0002872900000000, -0.0003165600000000 ] - [ -0.0001003200000000, 0.0003946600000000, -0.0010973800000000 ] - [ 0.0004629300000000, 0.0021440300000000, -0.0006693000000000 ] - [ -0.0011358200000000, 0.0031916900000000, -0.0008035600000000 ] - [ 0.0020719200000000, -0.0051118300000000, 0.0058153300000000 ] - [ -0.0062791600000000, -0.0060017600000000, 0.0058072400000000 ] - [ -0.0009033900000000, -0.0003737900000000, 0.0007336900000000 ] - [ 0.0041156700000000, -0.0001586900000000, -0.0005262000000000 ] - [ 0.0045896700000000, -0.0056270100000000, -0.0059956900000000 ] - [ 0.0039077500000000, -0.0055737700000000, -0.0055513300000000 ] - [ -0.0006007600000000, -0.0006796500000000, -0.0007317100000000 ] - [ 0.0005687300000000, -0.0000807000000000, -0.0011663300000000 ] - [ -0.0001468700000000, 0.0004767200000000, 0.0007283500000000 ] - [ -0.0025882500000000, -0.0026999300000000, 0.0000732700000000 ] - [ -0.0001861000000000, -0.0000074500000000, 0.0011804100000000 ] - [ 0.0002231600000000, 0.0001785900000000, 0.0016878500000000 ] - [ 0.0066077100000000, 0.0054419000000000, 0.0035088300000000 ] - [ 0.0030029400000000, 0.0052971700000000, 0.0048556300000000 ] - [ -0.0056293200000000, -0.0002396200000000, -0.0009468700000000 ] - [ 0.0051982300000000, -0.0056449600000000, 0.0053365300000000 ] - [ 0.0000489800000000, 0.0047106900000000, -0.0034603600000000 ] - [ 0.0000045600000000, 0.0003561400000000, -0.0002836300000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0072150100000000, -0.0030485600000000, 0.0018807500000000 ] - [ -0.0018372500000000, -0.0030525000000000, 0.0018890400000000 ] - [ 0.0018608100000000, 0.0030178500000000, -0.0018948200000000 ] - [ -0.0015731900000000, 0.0030527600000000, -0.0018881400000000 ] - [ 0.0091855600000000, 0.0029948200000000, 0.0016941300000000 ] - [ -0.0025945900000000, 0.0030518400000000, 0.0018884500000000 ] - [ 0.0013057600000000, -0.0030522200000000, -0.0018934900000000 ] - [ -0.0011670000000000, -0.0030513700000000, -0.0018912400000000 ] - [ -0.0000626100000000, -0.0039846300000000, 0.0011004600000000 ] - [ -0.0000513000000000, -0.0021203300000000, 0.0026751200000000 ] - [ -0.0068465500000000, 0.0038625500000000, -0.0048668800000000 ] - [ -0.0068323200000000, 0.0022401200000000, 0.0011166100000000 ] - [ -0.0002095700000000, 0.0021699800000000, 0.0027269100000000 ] - [ -0.0002082000000000, 0.0039408600000000, 0.0010497300000000 ] - [ -0.0003963200000000, -0.0022775000000000, -0.0004131000000000 ] - [ -0.0003911000000000, -0.0038322100000000, -0.0033783600000000 ] - [ 0.0005586300000000, -0.0046781500000000, -0.0042676300000000 ] - [ -0.0010298400000000, -0.0046809600000000, -0.0042694900000000 ] - [ 0.0523408200000000, 0.0049129800000000, -0.0031682800000000 ] - [ -0.0020045500000000, 0.0046807300000000, -0.0042647000000000 ] - [ 0.0015123400000000, 0.0046795700000000, 0.0042753200000000 ] - [ -0.0010227800000000, 0.0046796300000000, 0.0042688100000000 ] - [ 0.0009875800000000, -0.0046811700000000, 0.0042598100000000 ] - [ -0.0009730600000000, -0.0046801700000000, 0.0042665900000000 ] - [ -0.0000363800000000, -0.0051724100000000, -0.0043013800000000 ] - [ -0.0000340100000000, -0.0041865600000000, -0.0042398500000000 ] - [ -0.0002339900000000, 0.0061029800000000, -0.0046021000000000 ] - [ -0.0002260300000000, 0.0032525000000000, -0.0039245900000000 ] - [ -0.0042284700000000, 0.0034532500000000, 0.0073338400000000 ] - [ -0.0042506000000000, 0.0059139300000000, 0.0011832400000000 ] - [ -0.0006828300000000, -0.0043083200000000, 0.0038452900000000 ] - [ -0.0006784700000000, -0.0050535200000000, 0.0046872200000000 ] - [ -0.0008540900000000, -0.0013388200000000, 0.0005645600000000 ] - [ 0.0002996600000000, -0.0013369800000000, 0.0005618000000000 ] - [ -0.0049034100000000, 0.0056005900000000, -0.0052032600000000 ] - [ -0.0032787800000000, 0.0054615300000000, -0.0050724200000000 ] - [ -0.0484006900000000, -0.0001194500000000, -0.0012234000000000 ] - [ 0.0006330800000000, 0.0001588800000000, -0.0004605900000000 ] - [ -0.0052415600000000, 0.0053169800000000, 0.0047006300000000 ] - [ -0.0031720400000000, 0.0053903500000000, 0.0050834500000000 ] - [ 0.0032476800000000, 0.0054524700000000, -0.0051457000000000 ] - [ 0.0048641200000000, 0.0055899600000000, -0.0052840700000000 ] - [ -0.0012520900000000, 0.0013367700000000, 0.0005610900000000 ] - [ 0.0003318500000000, 0.0013377500000000, 0.0005615800000000 ] - [ -0.0050098400000000, -0.0058200300000000, -0.0051732700000000 ] - [ -0.0032839000000000, -0.0054028500000000, -0.0051406000000000 ] - [ -0.0005741000000000, 0.0001623300000000, 0.0004502700000000 ] - [ 0.0003122100000000, 0.0001597300000000, 0.0004582000000000 ] - [ -0.0119216600000000, 0.0013745200000000, -0.0004981500000000 ] - [ 0.0004689300000000, 0.0013359300000000, -0.0005626600000000 ] - [ -0.0024996300000000, -0.0020437300000000, -0.0218047700000000 ] - [ -0.0022486000000000, -0.0052979700000000, 0.0051408400000000 ] - [ -0.0001304300000000, -0.0001600300000000, -0.0004588200000000 ] - [ 0.0002919100000000, -0.0001596200000000, -0.0004584400000000 ] - [ 0.0031383200000000, -0.0052329100000000, -0.0051851600000000 ] - [ 0.0048610500000000, -0.0056484400000000, -0.0052155700000000 ] - [ -0.0002115200000000, -0.0013382500000000, -0.0005612000000000 ] - [ 0.0002536300000000, -0.0013370300000000, -0.0005613200000000 ] - [ -0.0007169900000000, 0.0000092800000000, 0.0000056200000000 ] - [ 0.0003340700000000, -0.0000001400000000, -0.0000001800000000 ] - [ -0.0002078300000000, -0.0001583000000000, 0.0004635200000000 ] - [ 0.0002369500000000, -0.0001589800000000, 0.0004602100000000 ] - [ 0.0029111100000000, 0.0057280500000000, 0.0056473600000000 ] - [ 0.0049732300000000, 0.0056615500000000, 0.0052745600000000 ] - [ 0.0056538700000000, -0.0089310900000000, 0.0319300900000000 ] - [ 0.0058946300000000, -0.0057532100000000, 0.0052130300000000 ] - [ 0.0000557300000000, -0.0002809900000000, -0.0001132200000000 ] - [ 0.0000550800000000, 0.0002816200000000, 0.0001143500000000 ] - [ 0.0001254000000000, -0.0016069500000000, 0.0006287200000000 ] - [ 0.0001241000000000, -0.0010651500000000, 0.0004959000000000 ] - [ -0.0041023300000000, 0.0047788600000000, -0.0040496400000000 ] - [ -0.0032056600000000, 0.0057262300000000, -0.0056108400000000 ] - [ 0.0000938600000000, -0.0000321300000000, -0.0005691700000000 ] - [ 0.0000924500000000, 0.0003498400000000, -0.0003539700000000 ] - [ -0.0044963600000000, 0.0056400200000000, 0.0050782200000000 ] - [ -0.0036287400000000, 0.0054164400000000, 0.0052574000000000 ] - [ 0.0040381700000000, 0.0062723400000000, -0.0063059500000000 ] - [ 0.0049412300000000, 0.0053259300000000, -0.0047461600000000 ] - [ 0.0006367400000000, 0.0027734800000000, -0.0002567300000000 ] - [ 0.0006397600000000, -0.0001075000000000, 0.0013845900000000 ] - [ -0.0020595300000000, -0.0062274600000000, -0.0092547400000000 ] - [ -0.0022595200000000, -0.0051075000000000, -0.0042717100000000 ] - [ 0.0023293800000000, 0.0002963400000000, -0.0000296800000000 ] - [ 0.0023532900000000, 0.0000252600000000, 0.0009421500000000 ] - [ 0.0003182400000000, -0.0000591000000000, -0.0005477100000000 ] - [ 0.0003167300000000, 0.0027353100000000, -0.0005787500000000 ] - [ -0.0045944200000000, -0.0057890500000000, 0.0054007200000000 ] - [ -0.0033896100000000, -0.0052182900000000, 0.0049916700000000 ] - [ 0.0000038300000000, -0.0001023300000000, -0.0002859500000000 ] - [ 0.0000028100000000, -0.0002177200000000, -0.0006287200000000 ] - [ 0.0061063700000000, -0.0048150300000000, -0.0010545200000000 ] - [ 0.0058801300000000, -0.0059422300000000, -0.0060802300000000 ] - [ 0.0000593200000000, -0.0009843600000000, -0.0007777200000000 ] - [ 0.0000589100000000, -0.0016920000000000, -0.0003430300000000 ] - [ 0.0005001600000000, 0.0019293400000000, 0.0011234600000000 ] - [ 0.0004961000000000, -0.0019315800000000, -0.0011255700000000 ] - [ 0.0001031800000000, -0.0002144000000000, 0.0006251200000000 ] - [ 0.0001019600000000, -0.0001030600000000, 0.0002970200000000 ] - [ 0.0036461600000000, 0.0054108600000000, 0.0052799900000000 ] - [ 0.0045174300000000, 0.0056349800000000, 0.0051010600000000 ] - [ 0.0035378900000000, -0.0052593800000000, 0.0049530900000000 ] - [ 0.0047589400000000, -0.0058328900000000, 0.0053632600000000 ] - [ -0.0007292000000000, 0.0000090400000000, 0.0000018400000000 ] - [ 0.0003773500000000, -0.0000014100000000, 0.0000009700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0034973500000000, 0.0012991500000000 ] - [ 0.0000000000000000, -0.0030685600000000, 0.0016399800000000 ] - [ 0.0000000000000000, -0.0129047000000000, -0.0051870200000000 ] - [ 0.0000000000000000, 0.0029997800000000, -0.0016892000000000 ] - [ 0.0000000000000000, 0.0154108900000000, 0.0133351400000000 ] - [ 0.0000000000000000, 0.0031043900000000, 0.0021107400000000 ] - [ 0.0000000000000000, -0.0026883400000000, -0.0032070800000000 ] - [ 0.0000000000000000, -0.0030367400000000, -0.0021260800000000 ] - [ -0.0016587600000000, -0.0031607600000000, 0.0008677500000000 ] - [ 0.0016587600000000, -0.0031607600000000, 0.0008677500000000 ] - [ 0.0002967300000000, 0.0039520200000000, -0.0011560600000000 ] - [ -0.0002967300000000, 0.0039520200000000, -0.0011560600000000 ] - [ 0.0003168300000000, 0.0022840000000000, 0.0027927000000000 ] - [ -0.0003168300000000, 0.0022840000000000, 0.0027927000000000 ] - [ 0.0015367500000000, -0.0031757300000000, -0.0028937700000000 ] - [ -0.0015367500000000, -0.0031757300000000, -0.0028937700000000 ] - [ 0.0000000000000000, -0.0057469300000000, -0.0069869900000000 ] - [ 0.0000000000000000, -0.0048450000000000, -0.0047144900000000 ] - [ 0.0000000000000000, 0.0696959100000000, 0.0541532500000000 ] - [ 0.0000000000000000, 0.0048296700000000, -0.0038739800000000 ] - [ 0.0000000000000000, -0.0047696800000000, 0.0084751400000000 ] - [ 0.0000000000000000, 0.0045401400000000, 0.0046854900000000 ] - [ 0.0000000000000000, -0.0039441700000000, 0.0005734100000000 ] - [ 0.0000000000000000, -0.0045242700000000, 0.0038214300000000 ] - [ 0.0002297100000000, -0.0043215800000000, -0.0051253700000000 ] - [ -0.0002297100000000, -0.0043215800000000, -0.0051253700000000 ] - [ -0.0013438500000000, 0.0032194500000000, -0.0029610500000000 ] - [ 0.0013438500000000, 0.0032194500000000, -0.0029610500000000 ] - [ 0.0013384200000000, 0.0068865900000000, 0.0061156300000000 ] - [ -0.0013384200000000, 0.0068865900000000, 0.0061156300000000 ] - [ -0.0002006400000000, -0.0050227100000000, 0.0034340500000000 ] - [ 0.0002006400000000, -0.0050227100000000, 0.0034340500000000 ] - [ 0.0000000000000000, -0.0023597500000000, 0.0012443900000000 ] - [ 0.0000000000000000, -0.0014225200000000, 0.0006383500000000 ] - [ -0.0048800600000000, 0.0055527500000000, -0.0033330100000000 ] - [ -0.0038374900000000, 0.0054559500000000, -0.0050534700000000 ] - [ 0.0000000000000000, -0.0765660000000000, -0.0981915000000000 ] - [ 0.0000000000000000, 0.0000668100000000, -0.0008215300000000 ] - [ -0.0029729600000000, 0.0067099300000000, 0.0073744400000000 ] - [ -0.0043085400000000, 0.0055972700000000, 0.0052988900000000 ] - [ 0.0048800600000000, 0.0055527500000000, -0.0033330100000000 ] - [ 0.0038374900000000, 0.0054559500000000, -0.0050534700000000 ] - [ 0.0000000000000000, 0.0104482800000000, 0.0019516000000000 ] - [ 0.0000000000000000, 0.0014998600000000, 0.0004465200000000 ] - [ -0.0033527000000000, -0.0038535500000000, -0.0056618100000000 ] - [ -0.0041541100000000, -0.0055129100000000, -0.0052873800000000 ] - [ 0.0000000000000000, 0.0037202600000000, -0.0044609500000000 ] - [ 0.0000000000000000, 0.0002493500000000, 0.0000917100000000 ] - [ 0.0000000000000000, 0.0295056500000000, 0.0367461300000000 ] - [ 0.0000000000000000, 0.0011758700000000, -0.0006709300000000 ] - [ -0.0002917300000000, -0.0140225100000000, -0.0017101900000000 ] - [ -0.0040189600000000, -0.0055523800000000, 0.0050812800000000 ] - [ 0.0000000000000000, -0.0004194500000000, 0.0015705900000000 ] - [ 0.0000000000000000, -0.0001964300000000, -0.0001038600000000 ] - [ 0.0033527000000000, -0.0038535500000000, -0.0056618100000000 ] - [ 0.0041541100000000, -0.0055129100000000, -0.0052873800000000 ] - [ 0.0000000000000000, -0.0006802400000000, -0.0001045900000000 ] - [ 0.0000000000000000, -0.0012518000000000, -0.0004881300000000 ] - [ 0.0000000000000000, 0.0040373200000000, 0.0015845300000000 ] - [ 0.0000000000000000, 0.0001700300000000, 0.0000732100000000 ] - [ 0.0000000000000000, 0.0000744500000000, 0.0025625500000000 ] - [ 0.0000000000000000, -0.0001233200000000, 0.0008078300000000 ] - [ 0.0029729600000000, 0.0067099300000000, 0.0073744400000000 ] - [ 0.0043085400000000, 0.0055972700000000, 0.0052988900000000 ] - [ 0.0002917300000000, -0.0140225100000000, -0.0017101900000000 ] - [ 0.0040189600000000, -0.0055523800000000, 0.0050812800000000 ] - [ -0.0002562400000000, 0.0005868900000000, -0.0001302600000000 ] - [ 0.0002562400000000, 0.0005868900000000, -0.0001302600000000 ] - [ 0.0001051300000000, -0.0008755500000000, 0.0008472900000000 ] - [ -0.0001051300000000, -0.0008755500000000, 0.0008472900000000 ] - [ -0.0037123700000000, 0.0055644100000000, -0.0049763300000000 ] - [ -0.0041507300000000, 0.0055509900000000, -0.0050446800000000 ] - [ 0.0001897600000000, 0.0003863000000000, -0.0013445900000000 ] - [ -0.0001897600000000, 0.0003863000000000, -0.0013445900000000 ] - [ -0.0044436800000000, 0.0055410400000000, 0.0054134000000000 ] - [ -0.0039748900000000, 0.0055022900000000, 0.0053060800000000 ] - [ 0.0037123700000000, 0.0055644100000000, -0.0049763300000000 ] - [ 0.0041507300000000, 0.0055509900000000, -0.0050446800000000 ] - [ 0.0001223600000000, 0.0006727200000000, 0.0001200700000000 ] - [ -0.0001223600000000, 0.0006727200000000, 0.0001200700000000 ] - [ -0.0072622200000000, -0.0071032100000000, -0.0051785200000000 ] - [ -0.0033806000000000, -0.0056897500000000, -0.0053913500000000 ] - [ -0.0001350300000000, -0.0004510600000000, -0.0005129100000000 ] - [ 0.0001350300000000, -0.0004510600000000, -0.0005129100000000 ] - [ 0.0000420900000000, 0.0020654700000000, -0.0008506300000000 ] - [ -0.0000420900000000, 0.0020654700000000, -0.0008506300000000 ] - [ -0.0018635200000000, -0.0045894000000000, 0.0048415700000000 ] - [ -0.0046397000000000, -0.0053619000000000, 0.0050257500000000 ] - [ 0.0000572100000000, -0.0003600100000000, 0.0003757000000000 ] - [ -0.0000572100000000, -0.0003600100000000, 0.0003757000000000 ] - [ 0.0072622200000000, -0.0071032100000000, -0.0051785200000000 ] - [ 0.0033806000000000, -0.0056897500000000, -0.0053913500000000 ] - [ -0.0001246100000000, -0.0017872600000000, -0.0002571100000000 ] - [ 0.0001246100000000, -0.0017872600000000, -0.0002571100000000 ] - [ 0.0003037800000000, -0.0007995100000000, -0.0000555000000000 ] - [ -0.0003037800000000, -0.0007995100000000, -0.0000555000000000 ] - [ -0.0000548500000000, 0.0000349100000000, 0.0012840000000000 ] - [ 0.0000548500000000, 0.0000349100000000, 0.0012840000000000 ] - [ 0.0044436800000000, 0.0055410400000000, 0.0054134000000000 ] - [ 0.0039748900000000, 0.0055022900000000, 0.0053060800000000 ] - [ 0.0018635200000000, -0.0045894000000000, 0.0048415700000000 ] - [ 0.0046397000000000, -0.0053619000000000, 0.0050257500000000 ] - [ 0.0000000000000000, -0.0071540500000000, 0.0002369900000000 ] - [ 0.0000000000000000, -0.0001758100000000, 0.0000689600000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0025627300000000, 0.0024282000000000 ] - [ 0.0000000000000000, -0.0030377100000000, 0.0021346900000000 ] - [ 0.0000000000000000, 0.0190594600000000, 0.0014443400000000 ] - [ 0.0000000000000000, 0.0031079900000000, -0.0020858500000000 ] - [ 0.0000000000000000, -0.0094405000000000, -0.0097005200000000 ] - [ 0.0000000000000000, 0.0030022300000000, 0.0016693400000000 ] - [ 0.0000000000000000, -0.0034241100000000, -0.0005866400000000 ] - [ 0.0000000000000000, -0.0030705700000000, -0.0016541500000000 ] - [ 0.0016628300000000, -0.0029532300000000, 0.0029081000000000 ] - [ -0.0016628300000000, -0.0029532300000000, 0.0029081000000000 ] - [ -0.0003495400000000, 0.0021598700000000, -0.0026111000000000 ] - [ 0.0003495400000000, 0.0021598700000000, -0.0026111000000000 ] - [ -0.0003041100000000, 0.0038209600000000, 0.0009835800000000 ] - [ 0.0003041100000000, 0.0038209600000000, 0.0009835800000000 ] - [ -0.0015328200000000, -0.0029297000000000, -0.0008948900000000 ] - [ 0.0015328200000000, -0.0029297000000000, -0.0008948900000000 ] - [ 0.0000000000000000, -0.0036087400000000, -0.0015690700000000 ] - [ 0.0000000000000000, -0.0045162700000000, -0.0038275800000000 ] - [ 0.0000000000000000, -0.0593638700000000, -0.0620916700000000 ] - [ 0.0000000000000000, 0.0045283200000000, -0.0046574800000000 ] - [ 0.0000000000000000, 0.0140851700000000, 0.0000652700000000 ] - [ 0.0000000000000000, 0.0048224200000000, 0.0038548700000000 ] - [ 0.0000000000000000, -0.0054407000000000, 0.0079685300000000 ] - [ 0.0000000000000000, -0.0048393700000000, 0.0047134700000000 ] - [ -0.0002270400000000, -0.0050418300000000, -0.0034179700000000 ] - [ 0.0002270400000000, -0.0050418300000000, -0.0034179700000000 ] - [ 0.0013509500000000, 0.0061500400000000, -0.0055700700000000 ] - [ -0.0013509500000000, 0.0061500400000000, -0.0055700700000000 ] - [ -0.0013292900000000, 0.0024747000000000, 0.0024366000000000 ] - [ 0.0013292900000000, 0.0024747000000000, 0.0024366000000000 ] - [ 0.0001900400000000, -0.0043310000000000, 0.0050934100000000 ] - [ -0.0001900400000000, -0.0043310000000000, 0.0050934100000000 ] - [ 0.0000000000000000, -0.0002944300000000, -0.0001125200000000 ] - [ 0.0000000000000000, -0.0012518600000000, 0.0004860600000000 ] - [ -0.0032591100000000, 0.0055019000000000, -0.0070305600000000 ] - [ -0.0043048700000000, 0.0055959200000000, -0.0053021000000000 ] - [ 0.0000000000000000, 0.0764797100000000, 0.0971242000000000 ] - [ 0.0000000000000000, 0.0002510700000000, -0.0000975800000000 ] - [ -0.0051691000000000, 0.0043420800000000, 0.0029860300000000 ] - [ -0.0038356400000000, 0.0054536200000000, 0.0050580500000000 ] - [ 0.0032591100000000, 0.0055019000000000, -0.0070305600000000 ] - [ 0.0043048700000000, 0.0055959200000000, -0.0053021000000000 ] - [ 0.0000000000000000, -0.0077081000000000, -0.0007787900000000 ] - [ 0.0000000000000000, 0.0011754200000000, 0.0006772200000000 ] - [ -0.0047788800000000, -0.0071865000000000, -0.0046871500000000 ] - [ -0.0039907800000000, -0.0055384300000000, -0.0050679600000000 ] - [ 0.0000000000000000, -0.0033958500000000, 0.0053732600000000 ] - [ 0.0000000000000000, 0.0000696600000000, 0.0008226800000000 ] - [ 0.0000000000000000, -0.0272686800000000, -0.0384506700000000 ] - [ 0.0000000000000000, 0.0015019500000000, -0.0004536900000000 ] - [ -0.0078694600000000, 0.0029389100000000, 0.0121762500000000 ] - [ -0.0041188200000000, -0.0054976100000000, 0.0052724900000000 ] - [ 0.0000000000000000, 0.0000946100000000, -0.0024651400000000 ] - [ 0.0000000000000000, -0.0001232300000000, -0.0008100000000000 ] - [ 0.0047788800000000, -0.0071865000000000, -0.0046871500000000 ] - [ 0.0039907800000000, -0.0055384300000000, -0.0050679600000000 ] - [ 0.0000000000000000, -0.0020001600000000, -0.0010133300000000 ] - [ 0.0000000000000000, -0.0014254900000000, -0.0006343900000000 ] - [ 0.0000000000000000, -0.0040773800000000, -0.0016056000000000 ] - [ 0.0000000000000000, -0.0001736900000000, -0.0000748800000000 ] - [ 0.0000000000000000, -0.0003875800000000, -0.0016404700000000 ] - [ 0.0000000000000000, -0.0001941200000000, 0.0001102000000000 ] - [ 0.0051691000000000, 0.0043420800000000, 0.0029860300000000 ] - [ 0.0038356400000000, 0.0054536200000000, 0.0050580500000000 ] - [ 0.0078694600000000, 0.0029389100000000, 0.0121762500000000 ] - [ 0.0041188200000000, -0.0054976100000000, 0.0052724900000000 ] - [ 0.0002543100000000, -0.0005901300000000, 0.0001332000000000 ] - [ -0.0002543100000000, -0.0005901300000000, 0.0001332000000000 ] - [ -0.0001036400000000, -0.0018055600000000, 0.0002771400000000 ] - [ 0.0001036400000000, -0.0018055600000000, 0.0002771400000000 ] - [ -0.0044148000000000, 0.0054780700000000, -0.0053700600000000 ] - [ -0.0039972000000000, 0.0054979600000000, -0.0053079100000000 ] - [ -0.0001922100000000, -0.0000699500000000, 0.0004248000000000 ] - [ 0.0001922100000000, -0.0000699500000000, 0.0004248000000000 ] - [ -0.0037027600000000, 0.0055111800000000, 0.0049448800000000 ] - [ -0.0041666300000000, 0.0055491700000000, 0.0050512000000000 ] - [ 0.0044148000000000, 0.0054780700000000, -0.0053700600000000 ] - [ 0.0039972000000000, 0.0054979600000000, -0.0053079100000000 ] - [ -0.0001251800000000, 0.0020057200000000, 0.0010015700000000 ] - [ 0.0001251800000000, 0.0020057200000000, 0.0010015700000000 ] - [ -0.0008934000000000, -0.0039563300000000, -0.0051791300000000 ] - [ -0.0047591700000000, -0.0053608900000000, -0.0049655500000000 ] - [ 0.0001362400000000, 0.0007717100000000, 0.0014148900000000 ] - [ -0.0001362400000000, 0.0007717100000000, 0.0014148900000000 ] - [ -0.0000430400000000, 0.0005985600000000, -0.0002782200000000 ] - [ 0.0000430400000000, 0.0005985600000000, -0.0002782200000000 ] - [ -0.0062878000000000, -0.0064644300000000, 0.0055116300000000 ] - [ -0.0035010100000000, -0.0056896300000000, 0.0053277100000000 ] - [ -0.0000579000000000, 0.0000408300000000, -0.0012885300000000 ] - [ 0.0000579000000000, 0.0000408300000000, -0.0012885300000000 ] - [ 0.0008934000000000, -0.0039563300000000, -0.0051791300000000 ] - [ 0.0047591700000000, -0.0053608900000000, -0.0049655500000000 ] - [ 0.0001237400000000, -0.0008889600000000, -0.0008647300000000 ] - [ -0.0001237400000000, -0.0008889600000000, -0.0008647300000000 ] - [ -0.0003002800000000, 0.0008146600000000, 0.0000611700000000 ] - [ 0.0003002800000000, 0.0008146600000000, 0.0000611700000000 ] - [ 0.0000564300000000, -0.0003531400000000, -0.0003598300000000 ] - [ -0.0000564300000000, -0.0003531400000000, -0.0003598300000000 ] - [ 0.0037027600000000, 0.0055111800000000, 0.0049448800000000 ] - [ 0.0041666300000000, 0.0055491700000000, 0.0050512000000000 ] - [ 0.0062878000000000, -0.0064644300000000, 0.0055116300000000 ] - [ 0.0035010100000000, -0.0056896300000000, 0.0053277100000000 ] - [ 0.0000000000000000, 0.0071541400000000, -0.0002276700000000 ] - [ 0.0000000000000000, 0.0001758900000000, -0.0000685100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0063538300000000, -0.0196954300000000 ] - [ 0.0000000000000000, -0.0028238500000000, -0.0000280300000000 ] - [ 0.0000000000000000, -0.0118030800000000, -0.0006835200000000 ] - [ 0.0000000000000000, 0.0030236900000000, -0.0004280600000000 ] - [ 0.0000000000000000, 0.0172458300000000, 0.0506369600000000 ] - [ 0.0000000000000000, 0.0029731300000000, 0.0034811900000000 ] - [ 0.0000000000000000, 0.0073446000000000, -0.0124275800000000 ] - [ 0.0000000000000000, -0.0027980000000000, -0.0034527000000000 ] - [ -0.0028386200000000, -0.0050588500000000, -0.0023054200000000 ] - [ 0.0028386200000000, -0.0050588500000000, -0.0023054200000000 ] - [ -0.0164509400000000, 0.0044220500000000, 0.0018479300000000 ] - [ 0.0164509400000000, 0.0044220500000000, 0.0018479300000000 ] - [ 0.0033072800000000, 0.0034540500000000, 0.0047907000000000 ] - [ -0.0033072800000000, 0.0034540500000000, 0.0047907000000000 ] - [ 0.0066705600000000, -0.0045540100000000, -0.0073998000000000 ] - [ -0.0066705600000000, -0.0045540100000000, -0.0073998000000000 ] - [ 0.0000000000000000, -0.0084062800000000, -0.0175430600000000 ] - [ 0.0000000000000000, -0.0051500200000000, -0.0071544900000000 ] - [ 0.0000000000000000, 0.0620406800000000, 0.2957403200000000 ] - [ 0.0000000000000000, 0.0040345600000000, -0.0008293700000000 ] - [ 0.0000000000000000, -0.0081901900000000, 0.0144271100000000 ] - [ 0.0000000000000000, 0.0045981400000000, 0.0067738700000000 ] - [ 0.0000000000000000, -0.0090016500000000, -0.0062523000000000 ] - [ 0.0000000000000000, -0.0046891100000000, 0.0016986500000000 ] - [ 0.0023550500000000, -0.0037730500000000, -0.0090719200000000 ] - [ -0.0023550500000000, -0.0037730500000000, -0.0090719200000000 ] - [ -0.0023052400000000, 0.0058028400000000, 0.0006774700000000 ] - [ 0.0023052400000000, 0.0058028400000000, 0.0006774700000000 ] - [ 0.0094948600000000, 0.0078659800000000, 0.0145298400000000 ] - [ -0.0094948600000000, 0.0078659800000000, 0.0145298400000000 ] - [ -0.0032246000000000, -0.0034907300000000, -0.0019739300000000 ] - [ 0.0032246000000000, -0.0034907300000000, -0.0019739300000000 ] - [ 0.0000000000000000, 0.0025853700000000, 0.0050807400000000 ] - [ 0.0000000000000000, -0.0010315400000000, 0.0012074800000000 ] - [ -0.0049535300000000, 0.0061427700000000, -0.0019759200000000 ] - [ -0.0032543500000000, 0.0054203300000000, -0.0045130800000000 ] - [ 0.0000000000000000, -0.0949534600000000, -0.4596413700000000 ] - [ 0.0000000000000000, -0.0002055200000000, -0.0031929800000000 ] - [ 0.0004575100000000, 0.0107787200000000, 0.0154142400000000 ] - [ -0.0052399600000000, 0.0058986500000000, 0.0059634000000000 ] - [ 0.0049535300000000, 0.0061427700000000, -0.0019759200000000 ] - [ 0.0032543500000000, 0.0054203300000000, -0.0045130800000000 ] - [ 0.0000000000000000, 0.0205232300000000, -0.0046375900000000 ] - [ 0.0000000000000000, 0.0018017700000000, -0.0000802800000000 ] - [ -0.0022184900000000, -0.0040711900000000, -0.0067723500000000 ] - [ -0.0048443200000000, -0.0056995500000000, -0.0057903700000000 ] - [ 0.0000000000000000, 0.0050894600000000, -0.0115137200000000 ] - [ 0.0000000000000000, 0.0005237100000000, -0.0016683900000000 ] - [ 0.0000000000000000, 0.0359341700000000, 0.0239260200000000 ] - [ 0.0000000000000000, 0.0014746600000000, -0.0012210000000000 ] - [ -0.0262357400000000, -0.0110266400000000, 0.0423260300000000 ] - [ -0.0022593200000000, -0.0050667500000000, 0.0043045600000000 ] - [ 0.0000000000000000, -0.0021801200000000, 0.0119281500000000 ] - [ 0.0000000000000000, -0.0005112300000000, 0.0019554200000000 ] - [ 0.0022184900000000, -0.0040711900000000, -0.0067723500000000 ] - [ 0.0048443200000000, -0.0056995500000000, -0.0057903700000000 ] - [ 0.0000000000000000, -0.0009482700000000, 0.0019029600000000 ] - [ 0.0000000000000000, -0.0013311100000000, 0.0000210300000000 ] - [ 0.0000000000000000, -0.0020266700000000, 0.0006600100000000 ] - [ 0.0000000000000000, -0.0002260000000000, -0.0000491400000000 ] - [ 0.0000000000000000, 0.0019486000000000, 0.0096681700000000 ] - [ 0.0000000000000000, 0.0001920000000000, 0.0025901900000000 ] - [ -0.0004575100000000, 0.0107787200000000, 0.0154142400000000 ] - [ 0.0052399600000000, 0.0058986500000000, 0.0059634000000000 ] - [ 0.0262357400000000, -0.0110266400000000, 0.0423260300000000 ] - [ 0.0022593200000000, -0.0050667500000000, 0.0043045600000000 ] - [ -0.0009517300000000, 0.0014167500000000, -0.0003499600000000 ] - [ 0.0009517300000000, 0.0014167500000000, -0.0003499600000000 ] - [ 0.0006830900000000, -0.0015168100000000, 0.0018051800000000 ] - [ -0.0006830900000000, -0.0015168100000000, 0.0018051800000000 ] - [ 0.0006171500000000, 0.0033410600000000, -0.0016782300000000 ] - [ -0.0056330900000000, 0.0049695100000000, -0.0035381100000000 ] - [ 0.0001096500000000, -0.0007287300000000, -0.0048480300000000 ] - [ -0.0001096500000000, -0.0007287300000000, -0.0048480300000000 ] - [ -0.0071416100000000, 0.0055425500000000, 0.0067302100000000 ] - [ -0.0030201700000000, 0.0053923000000000, 0.0059500000000000 ] - [ -0.0006171500000000, 0.0033410600000000, -0.0016782300000000 ] - [ 0.0056330900000000, 0.0049695100000000, -0.0035381100000000 ] - [ -0.0017124700000000, -0.0001982600000000, -0.0009625100000000 ] - [ 0.0017124700000000, -0.0001982600000000, -0.0009625100000000 ] - [ -0.0186887600000000, -0.0071059300000000, -0.0051320800000000 ] - [ -0.0005756200000000, -0.0055930300000000, -0.0063685600000000 ] - [ -0.0004667600000000, 0.0011210100000000, -0.0081499700000000 ] - [ 0.0004667600000000, 0.0011210100000000, -0.0081499700000000 ] - [ 0.0008537300000000, -0.0008765900000000, -0.0021308200000000 ] - [ -0.0008537300000000, -0.0008765900000000, -0.0021308200000000 ] - [ -0.0008947800000000, -0.0048046600000000, 0.0039557100000000 ] - [ -0.0052007600000000, -0.0056785200000000, 0.0044595900000000 ] - [ -0.0001732900000000, -0.0009916000000000, 0.0038111900000000 ] - [ 0.0001732900000000, -0.0009916000000000, 0.0038111900000000 ] - [ 0.0186887600000000, -0.0071059300000000, -0.0051320800000000 ] - [ 0.0005756200000000, -0.0055930300000000, -0.0063685600000000 ] - [ -0.0008480500000000, -0.0025923500000000, 0.0009486000000000 ] - [ 0.0008480500000000, -0.0025923500000000, 0.0009486000000000 ] - [ 0.0019060800000000, 0.0031721300000000, 0.0017448100000000 ] - [ -0.0019060800000000, 0.0031721300000000, 0.0017448100000000 ] - [ 0.0001622200000000, 0.0006666700000000, 0.0060677500000000 ] - [ -0.0001622200000000, 0.0006666700000000, 0.0060677500000000 ] - [ 0.0071416100000000, 0.0055425500000000, 0.0067302100000000 ] - [ 0.0030201700000000, 0.0053923000000000, 0.0059500000000000 ] - [ 0.0008947800000000, -0.0048046600000000, 0.0039557100000000 ] - [ 0.0052007600000000, -0.0056785200000000, 0.0044595900000000 ] - [ 0.0000000000000000, -0.0261176600000000, 0.0138376900000000 ] - [ 0.0000000000000000, -0.0004539400000000, 0.0002307100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0124671600000000, 0.0234089300000000 ] - [ 0.0000000000000000, -0.0032839500000000, 0.0037932300000000 ] - [ 0.0000000000000000, 0.0178449200000000, -0.0031308900000000 ] - [ 0.0000000000000000, 0.0030833100000000, -0.0033530000000000 ] - [ 0.0000000000000000, -0.0100999800000000, -0.0434764000000000 ] - [ 0.0000000000000000, 0.0031365000000000, 0.0003128700000000 ] - [ 0.0000000000000000, -0.0133536400000000, 0.0086084600000000 ] - [ 0.0000000000000000, -0.0033113100000000, -0.0003249000000000 ] - [ 0.0028313400000000, -0.0010544300000000, 0.0060568100000000 ] - [ -0.0028313400000000, -0.0010544300000000, 0.0060568100000000 ] - [ 0.0164312900000000, 0.0016939100000000, -0.0056887600000000 ] - [ -0.0164312900000000, 0.0016939100000000, -0.0056887600000000 ] - [ -0.0032963500000000, 0.0026386600000000, -0.0009750400000000 ] - [ 0.0032963500000000, 0.0026386600000000, -0.0009750400000000 ] - [ -0.0066147300000000, -0.0015597200000000, 0.0036168500000000 ] - [ 0.0066147300000000, -0.0015597200000000, 0.0036168500000000 ] - [ 0.0000000000000000, -0.0009921100000000, 0.0089273600000000 ] - [ 0.0000000000000000, -0.0042152700000000, -0.0013912500000000 ] - [ 0.0000000000000000, -0.0587545500000000, -0.3277748600000000 ] - [ 0.0000000000000000, 0.0053264700000000, -0.0077037300000000 ] - [ 0.0000000000000000, 0.0175014900000000, -0.0058171400000000 ] - [ 0.0000000000000000, 0.0047647100000000, 0.0017732000000000 ] - [ 0.0000000000000000, -0.0003667500000000, 0.0147309800000000 ] - [ 0.0000000000000000, -0.0046728300000000, 0.0068282900000000 ] - [ -0.0023335500000000, -0.0055851400000000, 0.0005168300000000 ] - [ 0.0023335500000000, -0.0055851400000000, 0.0005168300000000 ] - [ 0.0022902100000000, 0.0035678300000000, -0.0092074400000000 ] - [ -0.0022902100000000, 0.0035678300000000, -0.0092074400000000 ] - [ -0.0094963000000000, 0.0015212200000000, -0.0058743200000000 ] - [ 0.0094963000000000, 0.0015212200000000, -0.0058743200000000 ] - [ 0.0032260400000000, -0.0058741200000000, 0.0104868300000000 ] - [ -0.0032260400000000, -0.0058741200000000, 0.0104868300000000 ] - [ 0.0000000000000000, -0.0052583600000000, -0.0039337500000000 ] - [ 0.0000000000000000, -0.0016439900000000, -0.0000816700000000 ] - [ -0.0031893400000000, 0.0049072700000000, -0.0083588000000000 ] - [ -0.0048867800000000, 0.0056301200000000, -0.0058393000000000 ] - [ 0.0000000000000000, 0.1005313500000000, 0.4797551000000000 ] - [ 0.0000000000000000, 0.0005224000000000, 0.0022709400000000 ] - [ -0.0085421300000000, 0.0003162200000000, -0.0049746400000000 ] - [ -0.0029103200000000, 0.0051530600000000, 0.0043923700000000 ] - [ 0.0031893400000000, 0.0049072700000000, -0.0083588000000000 ] - [ 0.0048867800000000, 0.0056301200000000, -0.0058393000000000 ] - [ 0.0000000000000000, -0.0177042500000000, 0.0056432300000000 ] - [ 0.0000000000000000, 0.0008764700000000, 0.0012010600000000 ] - [ -0.0059163200000000, -0.0069743600000000, -0.0036073700000000 ] - [ -0.0033013500000000, -0.0053518100000000, -0.0045688700000000 ] - [ 0.0000000000000000, -0.0047406600000000, 0.0123661800000000 ] - [ 0.0000000000000000, -0.0002035800000000, 0.0025771900000000 ] - [ 0.0000000000000000, -0.0334589500000000, -0.0250785200000000 ] - [ 0.0000000000000000, 0.0012028100000000, 0.0000968200000000 ] - [ 0.0184267200000000, 0.0000205000000000, -0.0323997200000000 ] - [ -0.0058807000000000, -0.0059853100000000, 0.0060527500000000 ] - [ 0.0000000000000000, 0.0018517200000000, -0.0127736400000000 ] - [ 0.0000000000000000, 0.0001913900000000, -0.0028639900000000 ] - [ 0.0059163200000000, -0.0069743600000000, -0.0036073700000000 ] - [ 0.0033013500000000, -0.0053518100000000, -0.0045688700000000 ] - [ 0.0000000000000000, -0.0017188300000000, -0.0030184800000000 ] - [ 0.0000000000000000, -0.0013448700000000, -0.0011438400000000 ] - [ 0.0000000000000000, 0.0020455100000000, -0.0006347900000000 ] - [ 0.0000000000000000, 0.0002284200000000, 0.0000514900000000 ] - [ 0.0000000000000000, -0.0022586000000000, -0.0087055100000000 ] - [ 0.0000000000000000, -0.0005092100000000, -0.0016700800000000 ] - [ 0.0085421300000000, 0.0003162200000000, -0.0049746400000000 ] - [ 0.0029103200000000, 0.0051530600000000, 0.0043923700000000 ] - [ -0.0184267200000000, 0.0000205000000000, -0.0323997200000000 ] - [ 0.0058807000000000, -0.0059853100000000, 0.0060527500000000 ] - [ 0.0009457700000000, -0.0014002600000000, 0.0003387600000000 ] - [ -0.0009457700000000, -0.0014002600000000, 0.0003387600000000 ] - [ -0.0006833900000000, -0.0011532300000000, -0.0006747200000000 ] - [ 0.0006833900000000, -0.0011532300000000, -0.0006747200000000 ] - [ -0.0087587200000000, 0.0077094100000000, -0.0086682500000000 ] - [ -0.0025087600000000, 0.0060794200000000, -0.0068096500000000 ] - [ -0.0001055900000000, 0.0010447700000000, 0.0039195200000000 ] - [ 0.0001055900000000, 0.0010447700000000, 0.0039195200000000 ] - [ -0.0010294100000000, 0.0055073500000000, 0.0036279700000000 ] - [ -0.0051139100000000, 0.0056564100000000, 0.0044034700000000 ] - [ 0.0087587200000000, 0.0077094100000000, -0.0086682500000000 ] - [ 0.0025087600000000, 0.0060794200000000, -0.0068096500000000 ] - [ 0.0017138000000000, 0.0028752100000000, 0.0020634300000000 ] - [ -0.0017138000000000, 0.0028752100000000, 0.0020634300000000 ] - [ 0.0104295900000000, -0.0039693000000000, -0.0052777400000000 ] - [ -0.0075524200000000, -0.0054649200000000, -0.0040060800000000 ] - [ 0.0005052800000000, -0.0008033800000000, 0.0090327700000000 ] - [ -0.0005052800000000, -0.0008033800000000, 0.0090327700000000 ] - [ -0.0008456100000000, 0.0035478500000000, 0.0010102800000000 ] - [ 0.0008456100000000, 0.0035478500000000, 0.0010102800000000 ] - [ -0.0072364400000000, -0.0062445100000000, 0.0064028100000000 ] - [ -0.0029497300000000, -0.0053755500000000, 0.0058978100000000 ] - [ 0.0001701800000000, 0.0006690800000000, -0.0047091200000000 ] - [ -0.0001701800000000, 0.0006690800000000, -0.0047091200000000 ] - [ -0.0104295900000000, -0.0039693000000000, -0.0052777400000000 ] - [ 0.0075524200000000, -0.0054649200000000, -0.0040060800000000 ] - [ 0.0008406200000000, -0.0000908300000000, -0.0020684900000000 ] - [ -0.0008406200000000, -0.0000908300000000, -0.0020684900000000 ] - [ -0.0019014600000000, -0.0031673200000000, -0.0017348300000000 ] - [ 0.0019014600000000, -0.0031673200000000, -0.0017348300000000 ] - [ -0.0001664900000000, -0.0009816800000000, -0.0051362800000000 ] - [ 0.0001664900000000, -0.0009816800000000, -0.0051362800000000 ] - [ 0.0010294100000000, 0.0055073500000000, 0.0036279700000000 ] - [ 0.0051139100000000, 0.0056564100000000, 0.0044034700000000 ] - [ 0.0072364400000000, -0.0062445100000000, 0.0064028100000000 ] - [ 0.0029497300000000, -0.0053755500000000, 0.0058978100000000 ] - [ 0.0000000000000000, 0.0257911400000000, -0.0137154600000000 ] - [ 0.0000000000000000, 0.0004553300000000, -0.0002331200000000 ]- atom: 59 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0098249200000000, -0.0026429700000000, 0.0020777000000000 ] - [ -0.0028819400000000, -0.0030509000000000, 0.0018899600000000 ] - [ 0.0098249200000000, 0.0026429700000000, -0.0020777000000000 ] - [ -0.0028819400000000, 0.0030509000000000, -0.0018899600000000 ] - [ 0.0010606300000000, 0.0030528200000000, 0.0018913800000000 ] - [ -0.0009946500000000, 0.0030534300000000, 0.0018874900000000 ] - [ 0.0010606300000000, -0.0030528200000000, -0.0018913800000000 ] - [ -0.0009946500000000, -0.0030534300000000, -0.0018874900000000 ] - [ -0.0021185800000000, -0.0004064100000000, 0.0004288100000000 ] - [ -0.0021106400000000, -0.0057281400000000, 0.0033616500000000 ] - [ -0.0021185800000000, 0.0004064100000000, -0.0004288100000000 ] - [ -0.0021106400000000, 0.0057281400000000, -0.0033616500000000 ] - [ -0.0000240100000000, 0.0032815100000000, 0.0029201600000000 ] - [ -0.0000125200000000, 0.0028207400000000, 0.0008499900000000 ] - [ -0.0000240100000000, -0.0032815100000000, -0.0029201600000000 ] - [ -0.0000125200000000, -0.0028207400000000, -0.0008499900000000 ] - [ 0.0010482000000000, -0.0046800000000000, -0.0042857800000000 ] - [ -0.0008521300000000, -0.0046825200000000, -0.0042648200000000 ] - [ 0.0046435000000000, 0.0046985600000000, -0.0042645700000000 ] - [ -0.0015249500000000, 0.0046826900000000, -0.0042705200000000 ] - [ 0.0010482000000000, 0.0046800000000000, 0.0042857800000000 ] - [ -0.0008521300000000, 0.0046825200000000, 0.0042648200000000 ] - [ 0.0046435000000000, -0.0046985600000000, 0.0042645700000000 ] - [ -0.0015249500000000, -0.0046826900000000, 0.0042705200000000 ] - [ -0.0000366500000000, -0.0047552600000000, -0.0051672800000000 ] - [ -0.0000295800000000, -0.0046104600000000, -0.0033641800000000 ] - [ -0.0042612500000000, 0.0049876300000000, -0.0015987200000000 ] - [ -0.0042858800000000, 0.0043753400000000, -0.0069628400000000 ] - [ -0.0000366500000000, 0.0047552600000000, 0.0051672800000000 ] - [ -0.0000295800000000, 0.0046104600000000, 0.0033641800000000 ] - [ -0.0042612500000000, -0.0049876300000000, 0.0015987200000000 ] - [ -0.0042858800000000, -0.0043753400000000, 0.0069628400000000 ] - [ -0.0002614000000000, -0.0012876600000000, 0.0005733000000000 ] - [ 0.0004164800000000, -0.0013374700000000, 0.0005612200000000 ] - [ -0.0062786100000000, 0.0074294900000000, -0.0055885800000000 ] - [ -0.0026875800000000, 0.0053026500000000, -0.0050337400000000 ] - [ -0.0007171200000000, 0.0001535500000000, -0.0004616900000000 ] - [ 0.0003340100000000, 0.0001601400000000, -0.0004513500000000 ] - [ -0.0047197600000000, 0.0055845900000000, 0.0052294500000000 ] - [ -0.0034675400000000, 0.0054590800000000, 0.0051807000000000 ] - [ 0.0018927500000000, 0.0036376200000000, -0.0047577300000000 ] - [ 0.0054532900000000, 0.0057491900000000, -0.0053225000000000 ] - [ -0.0003603000000000, 0.0013408800000000, 0.0005582000000000 ] - [ 0.0002342800000000, 0.0013365900000000, 0.0005627000000000 ] - [ -0.0047197600000000, -0.0055845900000000, -0.0052294500000000 ] - [ -0.0034675400000000, -0.0054590800000000, -0.0051807000000000 ] - [ -0.0007293200000000, 0.0001708500000000, 0.0004228300000000 ] - [ 0.0003773400000000, 0.0001599500000000, 0.0004563800000000 ] - [ -0.0002614000000000, 0.0012876600000000, -0.0005733000000000 ] - [ 0.0004164800000000, 0.0013374700000000, -0.0005612200000000 ] - [ -0.0062786100000000, -0.0074294900000000, 0.0055885800000000 ] - [ -0.0026875800000000, -0.0053026500000000, 0.0050337400000000 ] - [ -0.0007293200000000, -0.0001708500000000, -0.0004228300000000 ] - [ 0.0003773400000000, -0.0001599500000000, -0.0004563800000000 ] - [ 0.0034310100000000, -0.0054677100000000, -0.0051319700000000 ] - [ 0.0046721300000000, -0.0055907700000000, -0.0051720100000000 ] - [ -0.0003603000000000, -0.0013408800000000, -0.0005582000000000 ] - [ 0.0002342800000000, -0.0013365900000000, -0.0005627000000000 ] - [ -0.0193556400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006504400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007171200000000, -0.0001535500000000, 0.0004616900000000 ] - [ 0.0003340100000000, -0.0001601400000000, 0.0004513500000000 ] - [ 0.0034310100000000, 0.0054677100000000, 0.0051319700000000 ] - [ 0.0046721300000000, 0.0055907700000000, 0.0051720100000000 ] - [ 0.0018927500000000, -0.0036376200000000, 0.0047577300000000 ] - [ 0.0054532900000000, -0.0057491900000000, 0.0053225000000000 ] - [ 0.0000060600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000038400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013433000000000, -0.0015828800000000, 0.0011550200000000 ] - [ 0.0013522900000000, -0.0010865900000000, -0.0000368000000000 ] - [ -0.0010071600000000, 0.0093560700000000, -0.0026069300000000 ] - [ -0.0019951000000000, 0.0051308300000000, -0.0050273400000000 ] - [ 0.0004979200000000, -0.0001412400000000, -0.0023490800000000 ] - [ 0.0004981900000000, 0.0004627300000000, 0.0014587700000000 ] - [ -0.0044632200000000, 0.0055734100000000, 0.0053426200000000 ] - [ -0.0036622100000000, 0.0054631800000000, 0.0050200800000000 ] - [ 0.0071652100000000, 0.0016316600000000, -0.0077854000000000 ] - [ 0.0061415400000000, 0.0059177200000000, -0.0053266000000000 ] - [ 0.0000083000000000, 0.0013057000000000, 0.0003632900000000 ] - [ 0.0000061500000000, 0.0013686000000000, 0.0007612300000000 ] - [ -0.0044632200000000, -0.0055734100000000, -0.0053426200000000 ] - [ -0.0036622100000000, -0.0054631800000000, -0.0050200800000000 ] - [ 0.0000567800000000, 0.0004142200000000, -0.0004914000000000 ] - [ 0.0000537800000000, -0.0000961700000000, 0.0014056300000000 ] - [ 0.0013433000000000, 0.0015828800000000, -0.0011550200000000 ] - [ 0.0013522900000000, 0.0010865900000000, 0.0000368000000000 ] - [ -0.0010071600000000, -0.0093560700000000, 0.0026069300000000 ] - [ -0.0019951000000000, -0.0051308300000000, 0.0050273400000000 ] - [ 0.0000567800000000, -0.0004142200000000, 0.0004914000000000 ] - [ 0.0000537800000000, 0.0000961700000000, -0.0014056300000000 ] - [ 0.0036707800000000, -0.0054763900000000, -0.0050110400000000 ] - [ 0.0044825500000000, -0.0055881200000000, -0.0053341000000000 ] - [ 0.0000083000000000, -0.0013057000000000, -0.0003632900000000 ] - [ 0.0000061500000000, -0.0013686000000000, -0.0007612300000000 ] - [ 0.0001687400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001645900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004979200000000, 0.0001412400000000, 0.0023490800000000 ] - [ 0.0004981900000000, -0.0004627300000000, -0.0014587700000000 ] - [ 0.0036707800000000, 0.0054763900000000, 0.0050110400000000 ] - [ 0.0044825500000000, 0.0055881200000000, 0.0053341000000000 ] - [ 0.0071652100000000, -0.0016316600000000, 0.0077854000000000 ] - [ 0.0061415400000000, -0.0059177200000000, 0.0053266000000000 ] - [ -0.0001940900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001895800000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 59 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0684314900000000, 0.0343676900000000 ] - [ 0.0000000000000000, -0.0026913500000000, 0.0028120600000000 ] - [ 0.0000000000000000, 0.0793920300000000, 0.0332436100000000 ] - [ 0.0000000000000000, 0.0034249500000000, -0.0009627600000000 ] - [ 0.0000000000000000, 0.0041439600000000, -0.0009201400000000 ] - [ 0.0000000000000000, 0.0030741800000000, 0.0014463500000000 ] - [ 0.0000000000000000, -0.0019599400000000, -0.0046971000000000 ] - [ 0.0000000000000000, -0.0030337800000000, -0.0023323500000000 ] - [ 0.0075375500000000, -0.0054758700000000, 0.0069415200000000 ] - [ -0.0075375500000000, -0.0054758700000000, 0.0069415200000000 ] - [ -0.0075249000000000, 0.0005814700000000, 0.0031596800000000 ] - [ 0.0075249000000000, 0.0005814700000000, 0.0031596800000000 ] - [ 0.0020617600000000, 0.0031084700000000, -0.0014463400000000 ] - [ -0.0020617600000000, 0.0031084700000000, -0.0014463400000000 ] - [ -0.0020515300000000, -0.0030065900000000, -0.0052296600000000 ] - [ 0.0020515300000000, -0.0030065900000000, -0.0052296600000000 ] - [ 0.0000000000000000, -0.0000707100000000, -0.0227212100000000 ] - [ 0.0000000000000000, -0.0040479800000000, -0.0049778500000000 ] - [ 0.0000000000000000, -0.0218623700000000, 0.0062406900000000 ] - [ 0.0000000000000000, 0.0031966500000000, -0.0035936200000000 ] - [ 0.0000000000000000, 0.0093073900000000, -0.0142051100000000 ] - [ 0.0000000000000000, 0.0053142300000000, 0.0035643200000000 ] - [ 0.0000000000000000, -0.0311685300000000, 0.0148158500000000 ] - [ 0.0000000000000000, -0.0061643300000000, 0.0049410600000000 ] - [ 0.0000983400000000, -0.0062526200000000, -0.0037066300000000 ] - [ -0.0000983400000000, -0.0062526200000000, -0.0037066300000000 ] - [ 0.0110428100000000, 0.0139994100000000, -0.0096463700000000 ] - [ -0.0110428100000000, 0.0139994100000000, -0.0096463700000000 ] - [ -0.0000924600000000, 0.0031070400000000, 0.0048329600000000 ] - [ 0.0000924600000000, 0.0031070400000000, 0.0048329600000000 ] - [ -0.0110707000000000, 0.0045918800000000, -0.0011252200000000 ] - [ 0.0110707000000000, 0.0045918800000000, -0.0011252200000000 ] - [ 0.0000000000000000, 0.0327739000000000, 0.0059905700000000 ] - [ 0.0000000000000000, -0.0000825300000000, 0.0006554500000000 ] - [ -0.0007057700000000, 0.0176692800000000, -0.0173451500000000 ] - [ -0.0048309200000000, 0.0060365200000000, -0.0056430900000000 ] - [ 0.0000000000000000, 0.0042308500000000, -0.0024783500000000 ] - [ 0.0000000000000000, 0.0003304200000000, -0.0006875500000000 ] - [ -0.0062723500000000, 0.0062744700000000, 0.0098744800000000 ] - [ -0.0037799900000000, 0.0054765700000000, 0.0055356100000000 ] - [ 0.0007057700000000, 0.0176692800000000, -0.0173451500000000 ] - [ 0.0048309200000000, 0.0060365200000000, -0.0056430900000000 ] - [ 0.0000000000000000, -0.0048214400000000, 0.0049386200000000 ] - [ 0.0000000000000000, 0.0007073300000000, 0.0008413500000000 ] - [ -0.0018599000000000, -0.0047744100000000, -0.0004702000000000 ] - [ -0.0043636400000000, -0.0055744900000000, -0.0048214700000000 ] - [ 0.0000000000000000, -0.0070426600000000, 0.0264706500000000 ] - [ 0.0000000000000000, -0.0000169900000000, 0.0009130600000000 ] - [ 0.0000000000000000, 0.0354997200000000, 0.0048753000000000 ] - [ 0.0000000000000000, 0.0025912500000000, -0.0004682500000000 ] - [ -0.0073792300000000, 0.0066326400000000, -0.0069334400000000 ] - [ -0.0033117800000000, -0.0050132200000000, 0.0047123800000000 ] - [ 0.0000000000000000, -0.0072667400000000, 0.0254381000000000 ] - [ 0.0000000000000000, -0.0003352400000000, -0.0000038600000000 ] - [ 0.0018599000000000, -0.0047744100000000, -0.0004702000000000 ] - [ 0.0043636400000000, -0.0055744900000000, -0.0048214700000000 ] - [ 0.0000000000000000, -0.0074751300000000, 0.0038082000000000 ] - [ 0.0000000000000000, -0.0019682600000000, -0.0002805300000000 ] - [ 0.0000000000000000, -0.2061177700000000, -0.0917797900000000 ] - [ 0.0000000000000000, -0.0024331200000000, -0.0013129600000000 ] - [ 0.0000000000000000, 0.0038835600000000, -0.0015939800000000 ] - [ 0.0000000000000000, 0.0000128600000000, 0.0002330700000000 ] - [ 0.0062723500000000, 0.0062744700000000, 0.0098744800000000 ] - [ 0.0037799900000000, 0.0054765700000000, 0.0055356100000000 ] - [ 0.0073792300000000, 0.0066326400000000, -0.0069334400000000 ] - [ 0.0033117800000000, -0.0050132200000000, 0.0047123800000000 ] - [ -0.0000007200000000, -0.0024005900000000, 0.0015263600000000 ] - [ 0.0000007200000000, -0.0024005900000000, 0.0015263600000000 ] - [ 0.0009755900000000, -0.0077889900000000, -0.0003863500000000 ] - [ -0.0009755900000000, -0.0077889900000000, -0.0003863500000000 ] - [ 0.0162114100000000, 0.0029621200000000, -0.0024902600000000 ] - [ -0.0088093100000000, 0.0051795500000000, -0.0056682200000000 ] - [ -0.0019307100000000, -0.0006528100000000, 0.0027044300000000 ] - [ 0.0019307100000000, -0.0006528100000000, 0.0027044300000000 ] - [ -0.0042051900000000, 0.0059177900000000, 0.0055123300000000 ] - [ -0.0039446700000000, 0.0058344000000000, 0.0053602500000000 ] - [ -0.0162114100000000, 0.0029621200000000, -0.0024902600000000 ] - [ 0.0088093100000000, 0.0051795500000000, -0.0056682200000000 ] - [ -0.0001568000000000, 0.0027001600000000, 0.0005033100000000 ] - [ 0.0001568000000000, 0.0027001600000000, 0.0005033100000000 ] - [ -0.0039430400000000, -0.0051323800000000, -0.0048443500000000 ] - [ -0.0041948800000000, -0.0052151000000000, -0.0049954300000000 ] - [ 0.0002798700000000, 0.0007493300000000, -0.0009498300000000 ] - [ -0.0002798700000000, 0.0007493300000000, -0.0009498300000000 ] - [ -0.0009522200000000, -0.0051221600000000, -0.0015153500000000 ] - [ 0.0009522200000000, -0.0051221600000000, -0.0015153500000000 ] - [ -0.0244122500000000, -0.0081710500000000, 0.0078456500000000 ] - [ 0.0006728500000000, -0.0058775200000000, 0.0046908700000000 ] - [ -0.0002828400000000, 0.0004273500000000, -0.0018671900000000 ] - [ 0.0002828400000000, 0.0004273500000000, -0.0018671900000000 ] - [ 0.0039430400000000, -0.0051323800000000, -0.0048443500000000 ] - [ 0.0041948800000000, -0.0052151000000000, -0.0049954300000000 ] - [ 0.0001546300000000, 0.0000254000000000, -0.0006194000000000 ] - [ -0.0001546300000000, 0.0000254000000000, -0.0006194000000000 ] - [ -0.0000037700000000, 0.0055854600000000, 0.0013844200000000 ] - [ 0.0000037700000000, 0.0055854600000000, 0.0013844200000000 ] - [ 0.0019302700000000, -0.0009621600000000, 0.0036348200000000 ] - [ -0.0019302700000000, -0.0009621600000000, 0.0036348200000000 ] - [ 0.0042051900000000, 0.0059177900000000, 0.0055123300000000 ] - [ 0.0039446700000000, 0.0058344000000000, 0.0053602500000000 ] - [ 0.0244122500000000, -0.0081710500000000, 0.0078456500000000 ] - [ -0.0006728500000000, -0.0058775200000000, 0.0046908700000000 ] - [ 0.0000000000000000, 0.0009918900000000, 0.0004241300000000 ] - [ 0.0000000000000000, 0.0003734900000000, -0.0000349500000000 ]- atom: 59 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0266578300000000, 0.0295315100000000 ] - [ 0.0000000000000000, -0.0028947300000000, 0.0027873000000000 ] - [ 0.0000000000000000, 0.0334664300000000, 0.0256721900000000 ] - [ 0.0000000000000000, 0.0032084000000000, -0.0009922700000000 ] - [ 0.0000000000000000, 0.0042369400000000, -0.0025110200000000 ] - [ 0.0000000000000000, 0.0030959700000000, 0.0013365600000000 ] - [ 0.0000000000000000, -0.0018751200000000, -0.0062959100000000 ] - [ 0.0000000000000000, -0.0030061700000000, -0.0024459200000000 ] - [ 0.0009804100000000, -0.0028263000000000, 0.0060615300000000 ] - [ -0.0009804100000000, -0.0028263000000000, 0.0060615300000000 ] - [ -0.0009849200000000, 0.0032713500000000, 0.0022871200000000 ] - [ 0.0009849200000000, 0.0032713500000000, 0.0022871200000000 ] - [ 0.0014111700000000, 0.0030675000000000, -0.0007296800000000 ] - [ -0.0014111700000000, 0.0030675000000000, -0.0007296800000000 ] - [ -0.0014041500000000, -0.0030348000000000, -0.0045134600000000 ] - [ 0.0014041500000000, -0.0030348000000000, -0.0045134600000000 ] - [ 0.0000000000000000, -0.0026564100000000, -0.0172885300000000 ] - [ 0.0000000000000000, -0.0043951700000000, -0.0047595400000000 ] - [ 0.0000000000000000, -0.0040565800000000, -0.0006096100000000 ] - [ 0.0000000000000000, 0.0040798300000000, -0.0039437400000000 ] - [ 0.0000000000000000, 0.0067069600000000, -0.0087816400000000 ] - [ 0.0000000000000000, 0.0049665900000000, 0.0037795600000000 ] - [ 0.0000000000000000, -0.0134372800000000, 0.0079134400000000 ] - [ 0.0000000000000000, -0.0052817500000000, 0.0045900100000000 ] - [ -0.0002481800000000, -0.0053354900000000, -0.0046954800000000 ] - [ 0.0002481800000000, -0.0053354900000000, -0.0046954800000000 ] - [ 0.0066277200000000, 0.0074464000000000, -0.0066583500000000 ] - [ -0.0066277200000000, 0.0074464000000000, -0.0066583500000000 ] - [ 0.0002510000000000, 0.0040265700000000, 0.0038447300000000 ] - [ -0.0002510000000000, 0.0040265700000000, 0.0038447300000000 ] - [ -0.0066372600000000, -0.0019096000000000, 0.0018623100000000 ] - [ 0.0066372600000000, -0.0019096000000000, 0.0018623100000000 ] - [ 0.0000000000000000, 0.0133941600000000, 0.0036934400000000 ] - [ 0.0000000000000000, -0.0008092500000000, 0.0005598900000000 ] - [ -0.0034219600000000, 0.0079318400000000, -0.0118329700000000 ] - [ -0.0042324000000000, 0.0057336500000000, -0.0055018300000000 ] - [ 0.0000000000000000, 0.0017512200000000, 0.0001831500000000 ] - [ 0.0000000000000000, 0.0002329900000000, -0.0005113200000000 ] - [ -0.0056553100000000, 0.0062611800000000, 0.0086309300000000 ] - [ -0.0038866300000000, 0.0055297000000000, 0.0054629700000000 ] - [ 0.0034219600000000, 0.0079318400000000, -0.0118329700000000 ] - [ 0.0042324000000000, 0.0057336500000000, -0.0055018300000000 ] - [ 0.0000000000000000, -0.0018164900000000, 0.0037500100000000 ] - [ 0.0000000000000000, 0.0010178900000000, 0.0007599500000000 ] - [ -0.0024824800000000, -0.0047874800000000, -0.0017179400000000 ] - [ -0.0042596800000000, -0.0055216400000000, -0.0048940100000000 ] - [ 0.0000000000000000, -0.0000535400000000, 0.0142507000000000 ] - [ 0.0000000000000000, 0.0000909500000000, 0.0006900100000000 ] - [ 0.0000000000000000, 0.0160166000000000, 0.0025666500000000 ] - [ 0.0000000000000000, 0.0018648400000000, -0.0005639600000000 ] - [ -0.0047170200000000, -0.0031194100000000, -0.0014716700000000 ] - [ -0.0039120400000000, -0.0053177300000000, 0.0048540700000000 ] - [ 0.0000000000000000, -0.0004109900000000, 0.0133022400000000 ] - [ 0.0000000000000000, -0.0002282400000000, -0.0002277000000000 ] - [ 0.0024824800000000, -0.0047874800000000, -0.0017179400000000 ] - [ 0.0042596800000000, -0.0055216400000000, -0.0048940100000000 ] - [ 0.0000000000000000, -0.0044843900000000, 0.0026212000000000 ] - [ 0.0000000000000000, -0.0016571900000000, -0.0003626800000000 ] - [ 0.0000000000000000, -0.0917440700000000, -0.0583797900000000 ] - [ 0.0000000000000000, -0.0013132700000000, -0.0008429200000000 ] - [ 0.0000000000000000, 0.0014389300000000, 0.0011113800000000 ] - [ 0.0000000000000000, -0.0000846600000000, 0.0004101700000000 ] - [ 0.0056553100000000, 0.0062611800000000, 0.0086309300000000 ] - [ 0.0038866300000000, 0.0055297000000000, 0.0054629700000000 ] - [ 0.0047170200000000, -0.0031194100000000, -0.0014716700000000 ] - [ 0.0039120400000000, -0.0053177300000000, 0.0048540700000000 ] - [ -0.0000007600000000, -0.0015264900000000, 0.0011349800000000 ] - [ 0.0000007600000000, -0.0015264900000000, 0.0011349800000000 ] - [ 0.0014405300000000, -0.0040751400000000, -0.0000590400000000 ] - [ -0.0014405300000000, -0.0040751400000000, -0.0000590400000000 ] - [ 0.0063007800000000, 0.0059045600000000, -0.0052623600000000 ] - [ -0.0067185300000000, 0.0057439900000000, -0.0059153300000000 ] - [ -0.0011243500000000, 0.0001006900000000, 0.0012754800000000 ] - [ 0.0011243500000000, 0.0001006900000000, 0.0012754800000000 ] - [ -0.0039657000000000, 0.0057460500000000, 0.0057466000000000 ] - [ -0.0041641600000000, 0.0057726400000000, 0.0055493900000000 ] - [ -0.0063007800000000, 0.0059045600000000, -0.0052623600000000 ] - [ 0.0067185300000000, 0.0057439900000000, -0.0059153300000000 ] - [ -0.0001416700000000, 0.0018916400000000, 0.0007284900000000 ] - [ 0.0001416700000000, 0.0018916400000000, 0.0007284900000000 ] - [ -0.0041828000000000, -0.0053063200000000, -0.0046109100000000 ] - [ -0.0039797200000000, -0.0052785700000000, -0.0048075600000000 ] - [ -0.0001140200000000, 0.0002913300000000, 0.0001133800000000 ] - [ 0.0001140200000000, 0.0002913300000000, 0.0001133800000000 ] - [ -0.0014384200000000, -0.0014001000000000, -0.0011868000000000 ] - [ 0.0014384200000000, -0.0014001000000000, -0.0011868000000000 ] - [ -0.0144346400000000, -0.0051433400000000, 0.0050751100000000 ] - [ -0.0014291400000000, -0.0053081000000000, 0.0044406800000000 ] - [ 0.0001133700000000, -0.0000278700000000, -0.0008029600000000 ] - [ -0.0001133700000000, -0.0000278700000000, -0.0008029600000000 ] - [ 0.0041828000000000, -0.0053063200000000, -0.0046109100000000 ] - [ 0.0039797200000000, -0.0052785700000000, -0.0048075600000000 ] - [ 0.0001409400000000, -0.0007837100000000, -0.0003936000000000 ] - [ -0.0001409400000000, -0.0007837100000000, -0.0003936000000000 ] - [ 0.0000002300000000, 0.0013844800000000, -0.0002694700000000 ] - [ -0.0000002300000000, 0.0013844800000000, -0.0002694700000000 ] - [ 0.0011245400000000, -0.0002175300000000, 0.0022034100000000 ] - [ -0.0011245400000000, -0.0002175300000000, 0.0022034100000000 ] - [ 0.0039657000000000, 0.0057460500000000, 0.0057466000000000 ] - [ 0.0041641600000000, 0.0057726400000000, 0.0055493900000000 ] - [ 0.0144346400000000, -0.0051433400000000, 0.0050751100000000 ] - [ 0.0014291400000000, -0.0053081000000000, 0.0044406800000000 ] - [ 0.0000000000000000, -0.0004239200000000, 0.0009955300000000 ] - [ 0.0000000000000000, 0.0000348300000000, 0.0001161300000000 ]